51359962
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9.8744
2
2.366
3.366
11.458
6.3301
5.4641
7.1962
11.458
9.8744
4.5981
8.0622
12.958
13.8241
13.8241
11.958
6.3301
5.4641
7.1962
6.3301
4.5981
8.0622
4.5981
8.0622
10.458
3.732
5.4641
3.732
5.4641
4.5981
2.866
8.9282
8.9282
8.0622
7.1962
5.4641
7.1962
6.3301
5.4641
6.3301
5.4641
4.5981
4.5981
12.7976
13.612
14.4346
14.4346
13.612
5.9316
6.7287
5.252
4.8535
7.4082
7.8067
6.7287
5.9316
4.386
3.9875
8.2742
8.6728
11.768
8.6822
8.0622
7.4422
6.001
3.1951
6.001
4.0611
8.0622
6.6592
6.8671
5.4641
4.0611
4.0611
-3.8292
2.866
1.5
3.232
-6.366
-0.634
3.866
4.866
-4.634
-5.4387
-0.634
-3.634
-5.5
-6
-5
-5.5
3.366
4.866
3.866
5.366
3.366
5.366
2.366
6.366
-4.634
1.866
1.866
0.866
0.866
0.366
2.366
-5.134
-4.134
-5.634
-4.134
-1.134
-5.134
-3.634
-2.134
-2.634
-4.134
-2.634
-3.634
-4.9011
-6.5826
-6.1077
-4.8923
-4.4174
2.8911
2.8911
5.4486
4.7584
3.2834
3.9737
5.841
5.841
3.9486
3.2584
4.7834
5.4737
-4.097
6.366
6.986
6.366
2.176
0.556
0.556
-0.944
-6.254
-5.444
-2.324
-4.754
-2.324
-3.944
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
978
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB1804000000000000000000018000001600000003C788100000000005801FC00001F04100000000D08C1DE1433D1B3C81008AC032572740083F0AD651A390998353874D88860F2E09D91942108689502C8C9A71889C09E88000240001000001000048000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyridinyl]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C31H31F3N6O2S/c1-2-39-12-14-40(15-13-39)18-22-8-9-23(17-24(22)31(32,33)34)35-28(42)21-5-3-4-20(16-21)25-10-11-26-29(36-25)43-30(37-26)38-27(41)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H,35,42)(H,37,38,41)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VTWWRKFUHCSCEW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
608.21813
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C31H31F3N6O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
608.67705
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
119
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
608.21813
43
0
0
0
0
0
0
0
1
10