60542098
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3.917
5.4071
4.7305
2.866
4.5981
3.1482
3.7891
3.5549
4.5331
3.0549
3.7241
4.6376
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
3.9451
2.6401
2.5533
4.5979
5.1531
4.0341
3.2225
5.2441
4.8292
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
1.3536
-1.3201
3.1806
-4.9078
-5.9078
3.8851
-1.3201
4.7987
5.0066
5.6647
6.4078
6.0011
3.0761
2.1626
2.058
0.44
-0.369
-1.9078
-0.369
-2.9078
-3.4078
-3.4078
-4.4078
-4.9078
-4.4078
-4.4078
-6.4078
4.3168
6.1254
5.3003
4.39
5.0066
6.9448
6.7723
5.8722
6.5908
3.8203
1.5962
2.6747
1.9932
1.4414
0.7867
-0.006
0.1326
-3.0979
-3.0979
-4.7178
-3.8709
-4.0978
-4.9448
-6.9448
-6.7178
-5.8709
8
8
8
8
3
8
8
8
8
8
8
8
2
2
7
7
14
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
476
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
00000371E07B30006000000000000000000000000001E200000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclopentyl-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-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methylthio]propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H26N2O3S2/c1-13(19(23)21-15-6-4-5-7-15)26-11-16-12-27-20(22-16)14-8-9-17(24-2)18(10-14)25-3/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,21,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ITGOMPCYJJDRDC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.138485
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H26N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.56204
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C(=O)NC1CCCC1)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)NC1CCCC1)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
406.138485
27
1
0
1
0
0
0
0
1
2