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

C28H22N2O2S — CID 15307988

IUPACN-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C28H22N2O2S/c1-19-8-2-4-10-23(19)27(31)29-22-16-14-20(15-17-22)28(32)30-18-21-9-3-6-12-25(21)33-26-13-7-5-11-24(26)30/h2-17H,18H2,1H3,(H,29,31)
InChIKeyJCRLOZFHVRTAAW-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.56
Rot. Bonds3

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

N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 15307988) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide
PubChem CID15307988
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC NameN-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C28H22N2O2S/c1-19-8-2-4-10-23(19)27(31)29-22-16-14-20(15-17-22)28(32)30-18-21-9-3-6-12-25(21)33-26-13-7-5-11-24(26)30/h2-17H,18H2,1H3,(H,29,31)
InChIKeyJCRLOZFHVRTAAW-UHFFFAOYSA-N
XLogP6.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide (CID 15307988) is N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is JCRLOZFHVRTAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-19-8-2-4-10-23(19)27(31)29-22-16-14-20(15-17-22)28(32)30-18-21-9-3-6-12-25(21)33-26-13-7-5-11-24(26)30/h2-17H,18H2,1H3,(H,29,31).
What are the key properties of N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 450.56 g/mol, XLogP of 6.56, 3 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-methylbenzamide is sourced from PubChem (CID 15307988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).