60552446
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8.4627
7.9671
5.9216
7.6537
3.808
6.3848
6.8446
3.4013
2.4067
3.989
2
3.5823
2.5878
4.8025
3.2202
5.2092
6.2038
4.6215
6.7916
6.6105
5.0282
6.0227
6.9726
6.5659
7.1537
8.1537
7.6537
7.6537
6.7876
8.5197
6.7876
7.6537
8.5197
5.0556
8.5197
4.0179
4.503
4.4197
2.45
1.8052
3.5391
4.1839
1.486
1.5693
2.0305
2.7587
4.7593
5.4041
3.7218
2.8558
2.7186
4.0049
7.3056
7.2222
7.2271
4.6638
6.2749
5.7682
6.0519
6.1352
8.5181
6.2507
9.0566
9.0566
5.3656
4.5186
4.7456
8.2097
9.0566
8.8297
-0.92
1.8582
-4.5078
-5.5078
3.1626
2.5626
-0.92
2.2491
2.1445
1.44
1.231
0.5265
0.422
3.2671
3.9716
4.1807
4.2852
4.9897
3.4762
5.1988
5.9032
6.0078
1.7536
0.8401
0.0311
0.0311
-1.5078
-2.5078
-3.0078
-3.0078
-4.0078
-4.5078
-4.0078
-4.0078
-6.0078
2.3139
1.0934
1.886
2.763
2.2945
-0.092
0.3765
1.5777
0.785
0.1502
-0.174
2.6486
3.1171
4.336
4.4732
3.6072
4.9249
3.1295
3.9222
5.2636
6.4048
6.5742
2.4978
1.1868
0.3941
0.5327
-2.6978
-2.6978
-4.3178
-3.4708
-3.6978
-4.5447
-6.5447
-6.3178
-5.4708
8
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1
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7
7
16
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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
647
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07B30004000000000000000000000000001600000003060C000000000000001D000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0920EA0000100001040004000020000208000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-[[cyclohexyl(methyl)amino]methyl]benzyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C28H35N3O3S/c1-31(24-11-5-4-6-12-24)18-22-10-8-7-9-21(22)17-29-27(32)16-23-19-35-28(30-23)20-13-14-25(33-2)26(15-20)34-3/h7-10,13-15,19,24H,4-6,11-12,16-18H2,1-3H3,(H,29,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
COYUWNBXKHXILA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
493.239913
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C28H35N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
493.6608
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(CC1=CC=CC=C1CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)C4CCCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(CC1=CC=CC=C1CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)C4CCCCC4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
91.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
493.239913
35
0
0
0
0
0
0
0
1
2