5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C30H26N2O3S — CID 20854105

IUPAC5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccccc4)cc32)c1
InChIInChI=1S/C30H26N2O3S/c1-35-24-11-7-10-22(18-24)20-32-26-19-23(29(33)31-17-16-21-8-3-2-4-9-21)14-15-28(26)36-27-13-6-5-12-25(27)30(32)34/h2-15,18-19H,16-17,20H2,1H3,(H,31,33)
InChIKeyYNHMMAYKUZDYHT-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.98
Rot. Bonds7

About 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20854105) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20854105
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccccc4)cc32)c1
InChIInChI=1S/C30H26N2O3S/c1-35-24-11-7-10-22(18-24)20-32-26-19-23(29(33)31-17-16-21-8-3-2-4-9-21)14-15-28(26)36-27-13-6-5-12-25(27)30(32)34/h2-15,18-19H,16-17,20H2,1H3,(H,31,33)
InChIKeyYNHMMAYKUZDYHT-UHFFFAOYSA-N
XLogP5.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3403841
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663
5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854140
(2Z)-2-benzylidene-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6034350
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5185155
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990772

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20854105) is 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccccc4)cc32)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YNHMMAYKUZDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-35-24-11-7-10-22(18-24)20-32-26-19-23(29(33)31-17-16-21-8-3-2-4-9-21)14-15-28(26)36-27-13-6-5-12-25(27)30(32)34/h2-15,18-19H,16-17,20H2,1H3,(H,31,33).
What are the key properties of 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20854105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).