6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane

C27H27Cl2N3OS — CID 145482576

IUPAC6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2
InChIInChI=1S/C25H21Cl2N3OS.C2H6/c26-19-10-8-16(14-20(19)27)24-18-6-2-3-7-22(18)32-23-11-9-17(15-21(23)28-24)25(31)29-30-12-4-1-5-13-30;1-2/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31);1-2H3
InChIKeyQEGQFDOUPYMRDJ-UHFFFAOYSA-N
MW512.51 g/mol
LogP7.78
Rot. Bonds3

About 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane

6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane (PubChem CID 145482576) has the molecular formula C27H27Cl2N3OS and a molecular weight of 512.51 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
PubChem CID145482576
Molecular FormulaC27H27Cl2N3OS
Molecular Weight512.51 g/mol
Exact Mass511.13
IUPAC Name6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2
InChIInChI=1S/C25H21Cl2N3OS.C2H6/c26-19-10-8-16(14-20(19)27)24-18-6-2-3-7-22(18)32-23-11-9-17(15-21(23)28-24)25(31)29-30-12-4-1-5-13-30;1-2/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31);1-2H3
InChIKeyQEGQFDOUPYMRDJ-UHFFFAOYSA-N
XLogP7.78
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 162161288
N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482707
N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872140
6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871970
6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872430
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25012184
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
CID 143659268
N-(azepan-1-yl)-6-piperidin-1-ylpyrido[2,3-b][1,4]benzothiazepine-3-carboxamide
CID 25012189
6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide
CID 143446609

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The IUPAC name of 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane (CID 145482576) is 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The canonical SMILES for 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane is CC.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2.
What is the InChIKey of 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The InChIKey is QEGQFDOUPYMRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3OS.C2H6/c26-19-10-8-16(14-20(19)27)24-18-6-2-3-7-22(18)32-23-11-9-17(15-21(23)28-24)25(31)29-30-12-4-1-5-13-30;1-2/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31);1-2H3.
What are the key properties of 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane has a molecular weight of 512.51 g/mol, XLogP of 7.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane is sourced from PubChem (CID 145482576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).