60542126
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3.917
5.4071
4.7305
2.866
4.5981
3.1482
3.7891
3.5549
4.5494
2.9672
4.9562
3.3739
4.3684
3.736
3.3292
2.3347
3.5103
4.0981
5.0981
4.5981
4.5981
3.732
5.4641
3.732
4.5981
5.4641
2
5.4641
2.9383
4.5062
5.151
2.4531
2.5365
5.4702
5.3869
3.4171
2.7723
4.9257
4.1975
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
1.2446
-1.429
3.0717
-5.0168
-6.0168
3.7762
-1.429
4.6897
4.7942
5.4987
5.7078
6.4123
6.5168
2.9672
2.0536
1.9491
0.331
-0.478
-0.478
-2.0168
-3.0168
-3.5168
-3.5168
-4.5168
-5.0168
-4.5168
-4.5168
-6.5168
4.6249
4.1758
4.6443
5.8454
5.0527
5.3611
6.1538
7.0308
6.5623
6.7886
7.1128
3.7114
1.4872
2.5657
1.8843
1.3325
0.6777
-0.1149
0.0236
-3.2068
-3.2068
-4.8268
-3.9799
-4.2068
-5.0538
-7.0538
-6.8268
-5.9799
8
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3
8
8
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2
2
7
7
15
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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
490
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
00000371E07B300060000000000000000000000000016000000030600000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclohexyl-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-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methylthio]propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H28N2O3S2/c1-14(20(24)22-16-7-5-4-6-8-16)27-12-17-13-28-21(23-17)15-9-10-18(25-2)19(11-15)26-3/h9-11,13-14,16H,4-8,12H2,1-3H3,(H,22,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
GDQFSXXFHSWCHL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
420.154135
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H28N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
420.58862
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C(=O)NC1CCCCC1)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)NC1CCCCC1)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
420.154135
28
1
0
1
0
0
0
0
1
2