44229545
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255
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7.1962
8.9757
5.4641
5.4641
5.4641
3.732
8.1667
2
4.5981
6.3301
4.5981
6.3301
5.4641
6.3301
4.5981
6.3301
4.5981
7.1962
3.732
8.0622
9.6448
9.1448
10.6394
9.5516
2.866
6.5422
3.9875
4.386
6.9407
6.9407
6.5422
4.386
3.9875
6.8671
4.0611
7.8067
7.4082
3.1951
3.9441
4.3426
10.7042
11.256
10.5746
8.9852
9.8038
10.118
-1.692
-1.7853
4.308
2.308
-0.692
-0.692
-3.1865
-2.692
2.808
2.808
3.808
3.808
1.308
0.808
0.808
-0.192
-0.192
-0.692
-1.692
-2.192
-2.5284
-3.3944
-2.4239
-4.308
-2.192
2.2254
2.9156
2.2254
2.9156
3.7003
4.3906
4.3906
3.7003
1.118
1.118
-0.7997
-0.1094
-0.382
-2.2746
-1.5844
-3.0405
-2.3591
-1.8073
-4.5602
-4.8744
-4.0558
8
8
8
8
8
8
8
8
8
8
8
2
2
5
5
7
7
13
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21
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21
16
17
20
22
14
15
16
17
22
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
467
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0006000000000000000000000000001600000002C580000000000000001E000001E04100000000808E5D606B3F193C81408B4052662640082F1A9610A380198B43864988A2062E0D9D1872408689002D8C8271000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-4-morpholino-2-pyridyl]amino]acetonitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-4-(4-morpholinyl)-2-pyridinyl]amino]acetonitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]amino]acetonitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-yl-pyridin-2-yl]amino]ethanenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-morpholino-2-pyridyl]amino]acetonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H21N5OS2/c1-12-13(2)25-17(20-12)24-11-14-9-15(22-5-7-23-8-6-22)10-16(21-14)19-4-3-18/h9-10H,4-8,11H2,1-2H3,(H,19,21)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RNDGLTKPDGDXCU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
375.118752
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H21N5OS2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
375.51154
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
128
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
375.118752
25
0
0
0
0
0
0
0
1
2