60604934
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7.0659
9.8806
3.7634
2.5878
15.0768
10.7466
7.235
14.1758
15.9777
13.9533
16.2002
15.5768
14.5768
15.0768
14.2107
13.3447
14.2107
12.4787
13.3447
12.4787
11.6127
9.8806
9.0146
8.1486
6.5659
5.5714
8.044
5.1646
4.9836
4.1701
3.5823
3.989
2.7688
2
16.1157
16.5977
13.5558
14.0378
13.5667
13.3947
16.7588
16.5868
16.1354
15.4388
14.7147
14.0182
15.2888
15.6873
13.3447
14.7477
13.3447
11.9417
12.0112
11.2141
10.7466
8.616
9.4131
8.5048
5.529
5.2357
3.6246
2.704
2.1522
2.8336
2.5016
1.6356
1.4984
0.6071
0.4047
-2.2951
-0.677
0.4047
-1.0953
-1.0021
0.8386
0.8386
1.8135
1.8135
2.5953
2.5953
-0.5953
-1.0953
-0.5953
-2.0953
-1.0953
-2.5953
-2.0953
-0.5953
-0.5953
-1.0953
-0.5953
-0.2589
-0.3634
0.3992
-1.277
0.4456
-1.3815
-0.5725
0.341
-2.3996
0.132
0.2341
0.8386
0.8386
0.2341
2.2982
1.5445
1.5445
2.2982
2.8643
3.1998
3.1998
2.8643
-1.1779
-0.4877
0.0247
-2.4053
-3.2153
-2.4053
-0.1204
-0.1204
-1.7153
-1.5703
-1.5703
0.8141
-1.7786
1.012
0.8426
-1.783
-2.4644
-3.0162
0.4964
0.6336
-0.2324
8
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1
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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
616
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07B300040000000000000000000000000016000000030600000058000000001D000001E04100000000C0CC5DE06B28793C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0520E20000300000040004000060000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[3-(azepan-1-ylmethyl)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-[[3-(1-azepanylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[3-(azepan-1-ylmethyl)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-[[3-(azepan-1-ylmethyl)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-[3-(azepan-1-ylmethyl)benzyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H33N3O3S/c1-32-24-11-10-22(15-25(24)33-2)27-29-23(19-34-27)16-26(31)28-17-20-8-7-9-21(14-20)18-30-12-5-3-4-6-13-30/h7-11,14-15,19H,3-6,12-13,16-18H2,1-2H3,(H,28,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SEARPRNGCIYUDC-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
479.224263
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H33N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
479.63422
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=CC(=C3)CN4CCCCCC4)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=CC(=C3)CN4CCCCCC4)OC
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
479.224263
34
0
0
0
0
0
0
0
1
2