20885135
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10.4702
6.414
11.4041
4.4258
5.8971
9.9702
5.3802
4.207
6.1159
4.9427
3.6901
2.7357
6.6328
7.5872
2
8.3562
7.819
9.3467
9.5692
8.8167
11.3712
11.5937
10.9702
12.5842
12.1237
13.3532
13.1214
5.0952
5.873
3.8726
3.6348
5.2277
4.4499
6.4502
6.6881
3.4051
4.1829
3.0206
2.2429
1.58
1.5439
2.42
8.2253
7.3661
8.9616
9.7012
12.7152
11.9788
13.945
13.5743
-0.6652
1.6376
2.4264
-1.3702
-0.0155
1.5254
-1.6686
-0.3944
-0.9913
0.2829
-2.0475
-1.7491
0.6618
0.3634
-2.4264
1.066
-0.6521
0.7436
-0.2313
-0.9515
-0.2313
0.7436
1.5254
1.0659
-0.9515
0.3633
-0.6522
-2.2192
-2.0449
0.1277
-0.633
0.8336
0.6592
-1.5134
-0.7527
-2.5981
-2.4238
-1.1984
-1.3728
-1.9703
-2.8464
-2.8825
1.672
-1.0756
-1.5543
2.084
1.6719
-1.5543
0.5484
-1.0756
8
8
8
8
8
8
8
8
8
8
8
8
14
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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
550
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-propylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[oxo-(4-propyl-1-piperazinyl)methyl]-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-propylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-propylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-propylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H23N3O2S/c1-2-9-23-10-12-24(13-11-23)21(26)15-7-8-19-17(14-15)22-20(25)16-5-3-4-6-18(16)27-19/h3-8,14H,2,9-13H2,1H3,(H,22,25)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
UMEYPFFSWLJCJY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
381.151098
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H23N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
381.49122
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCN1CCN(CC1)C(=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
78
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
381.151098
27
0
0
0
0
0
0
0
1
2