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11.1265
7.0703
12.0604
3.9088
6.5534
10.6265
3.6901
3.1732
2.7357
2.2188
2
4.8633
5.599
7.2891
8.2435
10.003
9.0125
10.2255
8.4753
9.473
12.25
12.0274
11.6265
13.2405
12.78
14.0095
13.7777
4.3094
3.7696
2.8882
3.666
3.0206
2.2429
1.5994
2.1393
1.6656
1.4278
4.5783
5.356
5.8839
5.1062
6.689
8.8815
8.0224
9.6179
10.3575
13.3715
12.635
14.6012
14.2306
-1.4026
0.9002
1.689
-0.8334
-0.753
0.788
0.1424
-1.5107
0.4408
-1.2123
-0.2365
-1.1318
-0.4545
-0.0756
-0.3741
0.0062
0.3285
-0.9688
-1.3896
-1.6889
0.0062
-0.9688
0.788
0.3285
-1.689
-0.3741
-1.3896
0.1709
0.7573
-2.0614
-1.887
0.9914
0.8171
-1.2408
-1.8272
0.2856
-0.4751
-1.6825
-1.5081
0.0961
-0.0782
-1.3579
0.9345
-1.813
-2.2918
1.3466
0.9345
-2.2918
-0.1891
-1.8131
8
8
8
8
8
8
8
8
8
8
8
8
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0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
538
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-[2-(1-piperidyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-[2-(1-piperidinyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-(2-piperidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxidanylidene-N-(2-piperidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-keto-N-(2-piperidinoethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H23N3O2S/c25-20(22-10-13-24-11-4-1-5-12-24)15-8-9-19-17(14-15)23-21(26)16-6-2-3-7-18(16)27-19/h2-3,6-9,14H,1,4-5,10-13H2,(H,22,25)(H,23,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NQXHFTDVOWHMQX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.151098
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H23N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.49122
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.151098
27
0
0
0
0
0
0
0
1
4