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13.1147
9.0586
14.0486
5.1614
3.6901
8.5416
12.6148
4.207
5.3802
3.4714
4.6445
5.8971
2.9544
6.8516
7.5872
2
9.2773
10.2317
11.0008
11.9913
10.4635
12.2138
11.4612
14.2382
14.0157
13.6148
15.2287
14.7683
15.9977
15.766
5.7146
5.9524
4.492
3.7142
4.3595
3.137
2.8991
5.1373
6.1821
5.4044
2.6694
3.4472
6.5666
7.3443
7.8722
7.0944
2.185
1.4083
1.815
8.6773
10.8698
10.0107
11.6062
12.3458
15.3597
14.6233
16.5895
16.2188
-0.4758
1.8271
2.6158
-0.5838
-1.9385
0.1739
1.7149
-0.2854
-1.5596
-0.9627
-2.237
0.0935
-2.6158
-0.205
0.4724
-2.3174
0.8513
0.5528
1.2554
0.9331
-0.4627
-0.0419
-0.762
0.9331
-0.0419
1.7149
1.2554
-0.7621
0.5528
-0.4627
-2.0817
-1.321
0.2652
0.0909
-2.7876
-0.4406
-1.2014
-2.6132
0.6441
0.4698
-3.1665
-2.9921
-0.7556
-0.5812
1.023
0.8487
-1.7257
-2.1324
-2.9092
-0.431
1.8614
-0.8861
-1.3648
2.2735
1.8614
-1.3649
0.7378
-0.8862
8
8
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
596
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB0004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[3-(4-ethylpiperazin-1-yl)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-(4-ethyl-1-piperazinyl)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-(4-ethylpiperazin-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-(4-ethylpiperazin-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
N-[3-(4-ethylpiperazino)propyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H28N4O2S/c1-2-26-12-14-27(15-13-26)11-5-10-24-22(28)17-8-9-21-19(16-17)25-23(29)18-6-3-4-7-20(18)30-21/h3-4,6-9,16H,2,5,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
VAIZGRHGTTXVLK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
424.193297
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H28N4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
424.55902
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1CCN(CC1)CCCNC(=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
90
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
424.193297
30
0
0
0
0
0
0
0
1
4