N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide

C24H24N2OS — CID 71055334

IUPACN-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)C1C=C2N=C(c3ccccc3)c3ccccc3SC2=CC1
InChIInChI=1S/C24H24N2OS/c1-2-3-15-25-24(27)18-13-14-22-20(16-18)26-23(17-9-5-4-6-10-17)19-11-7-8-12-21(19)28-22/h4-12,14,16,18H,2-3,13,15H2,1H3,(H,25,27)
InChIKeyVFQUTCQXPKXKPN-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.33
Rot. Bonds5

About N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 71055334) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID71055334
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC NameN-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)C1C=C2N=C(c3ccccc3)c3ccccc3SC2=CC1
InChIInChI=1S/C24H24N2OS/c1-2-3-15-25-24(27)18-13-14-22-20(16-18)26-23(17-9-5-4-6-10-17)19-11-7-8-12-21(19)28-22/h4-12,14,16,18H,2-3,13,15H2,1H3,(H,25,27)
InChIKeyVFQUTCQXPKXKPN-UHFFFAOYSA-N
XLogP5.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide
CID 59706344
N-butyl-2-phenylbenzamide
CID 21064565
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-butyl-2-hydroxy-3-phenylbenzamide
CID 8579
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
N-butyl-4-phenylbenzamide
CID 3637649
3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736627
N-butyl-1-(3-phenylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 86985184
1-N-benzyl-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109135020
N-butyl-6-oxo-5-phenyl-1H-pyridine-3-carboxamide
CID 110683747
N-butyl-1,3-dioxoisoindole-2-carboxamide
CID 154333492
2-(butylamino)-3-phenylbenzamide
CID 69189466

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 71055334) is N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)C1C=C2N=C(c3ccccc3)c3ccccc3SC2=CC1.
What is the InChIKey of N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VFQUTCQXPKXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-2-3-15-25-24(27)18-13-14-22-20(16-18)26-23(17-9-5-4-6-10-17)19-11-7-8-12-21(19)28-22/h4-12,14,16,18H,2-3,13,15H2,1H3,(H,25,27).
What are the key properties of N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-phenyl-2,3-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 71055334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).