N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide

C29H24N2O2S — CID 67623973

IUPACN-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C29H24N2O2S/c1-20-8-2-3-9-22(20)18-28(32)30-24-16-14-21(15-17-24)29(33)31-19-23-10-4-6-12-26(23)34-27-13-7-5-11-25(27)31/h2-17H,18-19H2,1H3,(H,30,32)
InChIKeyKQNRUDKUCRWENR-UHFFFAOYSA-N
MW464.59 g/mol
LogP6.49
Rot. Bonds4

About N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide

N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide (PubChem CID 67623973) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
PubChem CID67623973
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC NameN-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C29H24N2O2S/c1-20-8-2-3-9-22(20)18-28(32)30-24-16-14-21(15-17-24)29(33)31-19-23-10-4-6-12-26(23)34-27-13-7-5-11-25(27)31/h2-17H,18-19H2,1H3,(H,30,32)
InChIKeyKQNRUDKUCRWENR-UHFFFAOYSA-N
XLogP6.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
CID 70344794
2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide
CID 139662270
2-(2-methylphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 110664380
2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
CID 86751686
N-(4-acetylphenyl)-2-(2-methylphenyl)acetamide
CID 24696355
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
CID 70344744
2-(2-chlorophenyl)-N-[4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)phenyl]acetamide
CID 67625377
2-(2-methylphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983952
2-(2-chlorophenyl)-N-[4-(2,2-dimethyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 70060646
N-(4-methoxyphenyl)-2-(2-methylphenyl)acetamide
CID 6467093
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
CID 39095283

Frequently Asked Questions

What is the IUPAC name of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide?
The IUPAC name of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide (CID 67623973) is N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide?
The InChIKey is KQNRUDKUCRWENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S/c1-20-8-2-3-9-22(20)18-28(32)30-24-16-14-21(15-17-24)29(33)31-19-23-10-4-6-12-26(23)34-27-13-7-5-11-25(27)31/h2-17H,18-19H2,1H3,(H,30,32).
What are the key properties of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide?
N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide has a molecular weight of 464.59 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 67623973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).