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

C23H21N3OS — CID 59706344

IUPACN-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(n1)N=C(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H21N3OS/c1-2-3-15-24-23(27)18-13-14-20-22(25-18)26-21(16-9-5-4-6-10-16)17-11-7-8-12-19(17)28-20/h4-14H,2-3,15H2,1H3,(H,24,27)
InChIKeyYNICUJIEDJFDJZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.25
Rot. Bonds5

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

N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide (PubChem CID 59706344) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide
PubChem CID59706344
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC NameN-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(n1)N=C(c1ccccc1)c1ccccc1S2
InChIInChI=1S/C23H21N3OS/c1-2-3-15-24-23(27)18-13-14-20-22(25-18)26-21(16-9-5-4-6-10-16)17-11-7-8-12-19(17)28-20/h4-14H,2-3,15H2,1H3,(H,24,27)
InChIKeyYNICUJIEDJFDJZ-UHFFFAOYSA-N
XLogP5.25
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide (CID 59706344) is N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(n1)N=C(c1ccccc1)c1ccccc1S2.
What is the InChIKey of N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YNICUJIEDJFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-2-3-15-24-23(27)18-13-14-20-22(25-18)26-21(16-9-5-4-6-10-16)17-11-7-8-12-19(17)28-20/h4-14H,2-3,15H2,1H3,(H,24,27).
What are the key properties of N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-phenylpyrido[3,2-b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 59706344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).