70680616
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8.0622
9.0327
11.9121
6.3301
6.3301
6.3301
4.5981
9.8418
3.732
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
10.0109
10.5109
10.4176
2.866
2.866
11.5054
9.8298
2
2
2.866
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
10.8483
10.9316
2.866
11.4622
12.107
9.3282
9.4654
10.3314
1.4631
1.4631
2.246
2.866
3.486
-1.2875
-2.782
-1.1058
4.7125
2.7125
-0.2875
-0.2875
-1.3808
-2.7875
3.2125
3.2125
4.2125
4.2125
1.7125
1.2125
1.2125
0.2125
0.2125
-0.2875
-1.2875
-1.7875
-1.7875
-2.9899
-2.1239
-3.9035
-1.2875
-3.2875
-2.0194
-4.7125
-1.7875
-2.7875
-4.2875
2.6299
3.3202
3.3202
2.6299
4.1048
4.7951
4.7951
4.1048
1.5225
1.5225
-0.3952
0.2951
0.0225
-1.8701
-1.1798
-4.3495
-3.5568
-0.6675
-2.6379
-2.1694
-4.3481
-5.2141
-5.0769
-1.4775
-3.0975
-4.2875
-4.9075
-4.2875
8
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2
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
559
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BA1006000000000000000000000000001600000002C58B000000000000001F800001F04100000000808E5D606B3F193C81408A4012662640082F1A9610A380998B43864988A60E2E0D9D1972408689002D8C8271080000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[[5-ethyl-4-(fluoranylmethyl)thiazol-2-yl]sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[[[5-ethyl-4-(fluoranylmethyl)-2-thiazolyl]thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[[5-ethyl-4-(fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[[5-ethyl-4-(fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[6-[[[5-ethyl-4-(fluoranylmethyl)thiazol-2-yl]thio]methyl]-4-morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H28FN5OS2/c1-3-21-20(13-24)28-23(32-21)31-15-18-11-19(29-7-9-30-10-8-29)12-22(27-18)25-14-17-6-4-5-16(2)26-17/h4-6,11-12H,3,7-10,13-15H2,1-2H3,(H,25,27)/i24-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OJWQJNHSFUJYHV-MIGPCILRSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.174466
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H28FN5OS2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.632258
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)CF
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)C[18F]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.174466
32
0
0
0
0
0
0
1
1
2