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

C28H29N3OS — CID 58872194

IUPACN-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C28H29N3OS/c32-28(29-17-9-12-21-10-3-1-4-11-21)22-15-16-26-24(20-22)30-27(31-18-7-2-8-19-31)23-13-5-6-14-25(23)33-26/h1,3-6,10-11,13-16,20H,2,7-9,12,17-19H2,(H,29,32)
InChIKeyGRCZPJPGWWZFPI-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.08
Rot. Bonds5

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

N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872194) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872194
Molecular FormulaC28H29N3OS
Molecular Weight455.63 g/mol
Exact Mass455.20
IUPAC NameN-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C28H29N3OS/c32-28(29-17-9-12-21-10-3-1-4-11-21)22-15-16-26-24(20-22)30-27(31-18-7-2-8-19-31)23-13-5-6-14-25(23)33-26/h1,3-6,10-11,13-16,20H,2,7-9,12,17-19H2,(H,29,32)
InChIKeyGRCZPJPGWWZFPI-UHFFFAOYSA-N
XLogP6.08
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-6-(4,4-difluoropiperidin-1-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42617995
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-(3-phenylpropyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349231
N-(azepan-1-yl)-6-piperidin-1-ylpyrido[2,3-b][1,4]benzothiazepine-3-carboxamide
CID 25012189
8-fluoro-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 69296302
6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434672
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052025
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872135

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872194) is N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCc1ccccc1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2.
What is the InChIKey of N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GRCZPJPGWWZFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c32-28(29-17-9-12-21-10-3-1-4-11-21)22-15-16-26-24(20-22)30-27(31-18-7-2-8-19-31)23-13-5-6-14-25(23)33-26/h1,3-6,10-11,13-16,20H,2,7-9,12,17-19H2,(H,29,32).
What are the key properties of N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 455.63 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).