60542125
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3.917
5.4071
4.7305
2.866
4.5981
3.1482
3.7891
3.5549
4.364
3.4504
3.736
3.3292
2.3347
3.5103
4.0981
4.5981
5.0981
4.5981
3.732
5.4641
3.732
4.5981
5.4641
2
5.4641
2.9426
3.6004
2.8319
4.8099
4.7106
2.5316
3.0771
2.2699
1.7181
2.3995
2.9963
3.0796
5.4625
3.1951
6.001
6.001
2.31
1.4631
1.69
5.1541
6.001
5.7741
1.6609
-1.0127
3.488
-4.6005
-5.6005
4.1925
-1.0127
5.106
5.6938
6.1005
3.3834
2.4699
2.3654
0.7473
-0.0617
-1.6005
-0.0617
-2.6005
-3.1005
-3.1005
-4.1005
-4.6005
-4.1005
-4.1005
-6.1005
5.203
6.7021
6.1438
5.2631
6.2078
4.1276
1.9035
2.982
2.3006
1.7488
1.094
0.3013
0.4399
-2.7905
-2.7905
-4.4105
-3.5636
-3.7905
-4.6375
-6.6375
-6.4105
-5.5636
8
8
8
8
3
8
8
8
8
8
8
8
2
2
7
7
12
15
18
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22
16
17
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16
13
17
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23
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
450
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300060000000000000000000180000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylsulfanyl]propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methylthio]propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclopropyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H22N2O3S2/c1-11(17(21)19-13-5-6-13)24-9-14-10-25-18(20-14)12-4-7-15(22-2)16(8-12)23-3/h4,7-8,10-11,13H,5-6,9H2,1-3H3,(H,19,21)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OKPWYNPYECKLGC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.107185
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H22N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.50888
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C(=O)NC1CC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C(=O)NC1CC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.107185
25
1
0
1
0
0
0
0
1
2