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

C26H24ClN3OS — CID 42617994

IUPACN-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31)
InChIKeyVUSGRGCRFANYMJ-UHFFFAOYSA-N
MW462.02 g/mol
LogP6.30
Rot. Bonds3

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

N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42617994) has the molecular formula C26H24ClN3OS and a molecular weight of 462.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42617994
Molecular FormulaC26H24ClN3OS
Molecular Weight462.02 g/mol
Exact Mass461.13
IUPAC NameN-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31)
InChIKeyVUSGRGCRFANYMJ-UHFFFAOYSA-N
XLogP6.30
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12c
CID 42617995
Dibenzothiazepine, 12g
CID 42617996
N-(3-Chlorobenzyl)-11-(4-fluorophenyl)-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 44591625
6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591626
N-butyl-6-(3,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591648
N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)-11,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591716
N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383413
5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5003589
8-chloro-N-cyclopentyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990550
2-Chloro-11-ethyl-N-(1-phenylethyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990552

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 42617994) is N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VUSGRGCRFANYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 462.02 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).