60602296
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4.8903
6.473
2.5878
3.7634
11.6691
8.205
6.3684
10.7682
12.5701
10.5456
12.7926
12.1691
11.1691
11.6691
10.8031
10.8031
9.9371
9.071
9.9371
9.071
8.205
7.339
7.339
6.473
5.3903
4.9836
5.5594
3.989
5.5714
3.5823
4.1701
5.1646
2
4.3511
12.7081
13.1901
10.1482
10.6302
10.1591
9.987
13.3512
13.1792
12.7277
12.0312
11.3071
10.6105
11.8812
12.2797
11.34
9.9371
9.9371
8.5341
7.993
7.5944
8.742
7.5511
7.9496
5.4305
3.6246
6.188
5.529
2.5016
1.6356
1.4984
3.8496
4.7156
4.8527
-1.5989
0.7375
-4.5011
-6.1191
4.7375
0.7375
-2.257
5.1714
5.1714
6.1463
6.1463
6.9281
6.9281
3.7375
3.2375
2.2375
3.7375
2.2375
1.7375
3.2375
1.7375
0.2375
-0.7625
-1.2625
-2.4649
-3.3785
-0.8558
-3.483
-4.1875
-4.3966
-5.2056
-5.101
-3.6921
-6.9281
4.5669
5.1714
5.1714
4.5669
6.631
5.8773
5.8773
6.631
7.1972
7.5326
7.5326
7.1972
3.1549
3.8452
1.9275
4.3575
1.1175
3.5475
2.3201
1.6298
0.4275
-1.3451
-0.6548
-0.2493
-2.9814
-4.1227
-5.6026
-3.3276
-3.1905
-4.0565
-7.2926
-7.4297
-6.5637
8
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1
1
7
7
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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
608
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
00000371F07B300040000000000000000000000000016000000030600000058000000001D000001E04100000000C0CC5DE06B28793C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E6000010000004000C000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[4-(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-[[4-(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-[[4-(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-[[4-(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-[4-(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/c1-32-24-12-11-22(15-25(24)33-2)27-29-23(19-34-27)16-26(31)28-17-20-7-9-21(10-8-20)18-30-13-5-3-4-6-14-30/h7-12,15,19H,3-6,13-14,16-18H2,1-2H3,(H,28,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PKFBLXJWXICXMI-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=C(C=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=C(C=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