49787747
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6.3301
8.0622
9.8418
6.3301
6.3301
4.5981
3.732
9.0327
7.1962
5.4641
5.4641
7.1962
6.3301
7.1962
5.4641
7.1962
5.4641
8.0622
4.5981
3.732
8.9282
2.866
2.866
2
10.5109
10.0109
2
2.866
11.5054
10.4176
7.4082
7.8067
4.8535
5.252
7.8067
7.4082
5.252
4.8535
7.7331
4.9272
8.6728
8.2742
4.0611
4.8101
5.2087
2.866
1.4631
1.4631
2.246
2.866
3.486
11.5702
12.122
11.4406
9.8512
10.6698
10.984
4.5
-1.5
-1.5933
2.5
-0.5
-0.5
-3
-2.9945
3
3
4
4
1.5
1
1
0
0
-0.5
-1.5
-2
-2
-1.5
-3.5
-2
-2.3364
-3.2024
-3
-4.5
-2.2319
-4.116
2.4174
3.1077
3.1077
2.4174
3.8923
4.5826
4.5826
3.8923
1.31
1.31
-0.6077
0.0826
-0.19
-2.0826
-1.3923
-0.88
-1.69
-3.31
-4.5
-5.12
-4.5
-2.8485
-2.1671
-1.6153
-4.3682
-4.6824
-3.8638
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
5
5
7
7
8
8
13
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26
14
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27
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0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
521
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B80006000000000000000000000000001600000002C58B000000000000001F800001C04100000000808C55604B3F193C81008A4012662640082F1A9610A380998B43864988860E2E0D9D1942408689002E8C8271080000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-thiomorpholino-pyridin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-thiomorpholin-4-yl-2-pyridinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-thiomorpholin-4-ylpyridin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-thiomorpholin-4-yl-pyridin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-thiomorpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H27N5S3/c1-15-5-4-6-18(24-15)13-23-21-12-20(27-7-9-28-10-8-27)11-19(26-21)14-29-22-25-16(2)17(3)30-22/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,23,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QWZWQLFBFMVVSL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
457.142859
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H27N5S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
457.67828
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)C)N4CCSCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)C)N4CCSCC4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
133
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
457.142859
30
0
0
0
0
0
0
0
1
2