4459201
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4.5322
5.8943
5.3457
5.7078
3.7634
4.3065
4.5853
2.5878
2.181
3.5823
4.1701
2.7688
2
4.3511
3.9444
4.1254
4.7132
5.3943
4.5283
5.3943
4.5283
5.3943
6.2603
6.2603
4.8943
3.6622
5.3943
6.2033
1.9712
1.667
1.7504
4.1396
3.4114
2.2116
2.9397
4.6841
4.6008
2.5016
1.6356
1.4984
3.4304
3.5137
3.6114
3.6948
3.9913
6.7972
6.7972
3.6899
3.3522
3.1253
3.9722
4.7743
5.3943
6.0143
6.793
2.0127
-1.4325
3.8398
0.3946
4.5442
-0.6234
-2.3835
6.1623
5.2487
6.2668
5.4578
4.4397
6.9713
3.7352
2.8217
1.0991
0.2901
-3.9713
-5.4713
-5.9713
-4.4713
-2.9713
-4.4713
-5.4713
-1.4325
-5.9713
-6.9713
-2.3835
6.0975
5.5954
4.8027
6.5386
6.8628
4.1679
3.8437
5.1111
5.9038
7.3357
7.4729
6.6069
3.1684
2.3757
1.4458
0.6531
-4.1613
-4.1613
-5.7813
-0.6882
-5.4344
-6.2813
-6.5082
-6.9713
-7.5913
-6.9713
-2.5751
8
8
8
8
8
8
8
8
8
8
8
2
2
7
7
18
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28
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
540
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
00000371E07B30006000000000000000000000000001600000003C400000000000000001C000001E04100000000D08C5DE04B39193C81008AC032572740082F0A9610A390988343824988820A2A09911842008689702A888271080C00EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(3,4-dimethylphenyl)thiazol-2-yl]-2-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(3,4-dimethylphenyl)-2-thiazolyl]-2-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methylpiperidin-1-yl)-2-oxidanylidene-ethyl]sulfanyl-ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[4-(3,4-dimethylphenyl)thiazol-2-yl]-2-[[2-keto-2-(4-methylpiperidino)ethyl]thio]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H27N3O2S2/c1-14-6-8-24(9-7-14)20(26)13-27-12-19(25)23-21-22-18(11-28-21)17-5-4-15(2)16(3)10-17/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H,22,23,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AJWPVWIWWLVWKG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
417.154469
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H27N3O2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
417.58798
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1CCN(CC1)C(=O)CSCC(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1CCN(CC1)C(=O)CSCC(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
417.154469
28
0
0
0
0
0
0
0
1
5