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11.6434
7.5872
12.5773
3.6901
7.0703
11.1434
2.7357
2
3.9088
2.2188
3.1732
4.4258
2.5169
5.3802
6.1159
7.806
8.7604
9.5294
10.5199
8.9922
10.7424
9.9899
12.7669
12.5444
12.1434
13.7574
13.2969
14.5264
14.2946
3.1918
1.6656
1.4278
4.2432
4.4811
1.5994
2.1393
2.8882
3.666
4.7108
3.933
3.1219
2.3813
1.9119
5.0952
5.873
6.4008
5.6231
7.2059
9.3985
8.5393
10.1348
10.8744
13.8884
13.152
15.1182
14.7475
-0.6652
1.6376
2.4264
-0.7733
-0.0155
1.5254
-0.4748
-1.1522
-1.7491
-2.128
-2.4264
-0.096
0.5009
-0.3944
0.2829
0.6618
0.3634
1.066
0.7436
-0.6521
-0.2313
-0.9515
0.7436
-0.2313
1.5254
1.0659
-0.9515
0.3633
-0.6522
-0.0549
-0.6301
-1.3908
-2.2712
-1.5104
-2.1565
-2.7428
-2.977
-2.8027
0.4547
0.2803
0.6366
1.1059
0.3653
-0.945
-0.7707
0.8336
0.6592
-0.6205
1.672
-1.0756
-1.5543
2.084
1.6719
-1.5543
0.5484
-1.0756
3
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
587
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methyl-1-piperidyl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methyl-1-piperidinyl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methylpiperidin-1-yl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(2-methylpiperidin-1-yl)propyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-keto-N-[3-(2-methylpiperidino)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H27N3O2S/c1-16-7-4-5-13-26(16)14-6-12-24-22(27)17-10-11-21-19(15-17)25-23(28)18-8-2-3-9-20(18)29-21/h2-3,8-11,15-16H,4-7,12-14H2,1H3,(H,24,27)(H,25,28)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WOKXFRBYWKPJME-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
409.182398
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H27N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
409.54438
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
409.182398
29
1
0
1
0
0
0
0
1
4