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

C25H22BrN3OS — CID 58871970

IUPAC6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1cccc(Br)c1)c1ccccc1S2
InChIInChI=1S/C25H22BrN3OS/c26-19-8-6-7-17(15-19)24-20-9-2-3-10-22(20)31-23-12-11-18(16-21(23)27-24)25(30)28-29-13-4-1-5-14-29/h2-3,6-12,15-16H,1,4-5,13-14H2,(H,28,30)
InChIKeyUBOCBLSBQINJBE-UHFFFAOYSA-N
MW492.44 g/mol
LogP6.21
Rot. Bonds3

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

6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58871970) has the molecular formula C25H22BrN3OS and a molecular weight of 492.44 g/mol. Its IUPAC name is 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58871970
Molecular FormulaC25H22BrN3OS
Molecular Weight492.44 g/mol
Exact Mass491.07
IUPAC Name6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1cccc(Br)c1)c1ccccc1S2
InChIInChI=1S/C25H22BrN3OS/c26-19-8-6-7-17(15-19)24-20-9-2-3-10-22(20)31-23-12-11-18(16-21(23)27-24)25(30)28-29-13-4-1-5-14-29/h2-3,6-12,15-16H,1,4-5,13-14H2,(H,28,30)
InChIKeyUBOCBLSBQINJBE-UHFFFAOYSA-N
XLogP6.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872430
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
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-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25012184
2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
CID 143659268
N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen
CID 143659239
N-(azepan-1-yl)-6-piperidin-1-ylpyrido[2,3-b][1,4]benzothiazepine-3-carboxamide
CID 25012189
N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25011850
6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide
CID 25012349
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58871970) is 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1cccc(Br)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UBOCBLSBQINJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3OS/c26-19-8-6-7-17(15-19)24-20-9-2-3-10-22(20)31-23-12-11-18(16-21(23)27-24)25(30)28-29-13-4-1-5-14-29/h2-3,6-12,15-16H,1,4-5,13-14H2,(H,28,30).
What are the key properties of 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 492.44 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58871970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).