5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C24H20N2O2S — CID 5142419

IUPAC5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIInChI=1S/C24H20N2O2S/c27-23(25-18-11-12-18)17-10-13-22-20(14-17)26(15-16-6-2-1-3-7-16)24(28)19-8-4-5-9-21(19)29-22/h1-10,13-14,18H,11-12,15H2,(H,25,27)
InChIKeyMJLDRFBYJLYRML-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.89
Rot. Bonds4

About 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5142419) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5142419
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIInChI=1S/C24H20N2O2S/c27-23(25-18-11-12-18)17-10-13-22-20(14-17)26(15-16-6-2-1-3-7-16)24(28)19-8-4-5-9-21(19)29-22/h1-10,13-14,18H,11-12,15H2,(H,25,27)
InChIKeyMJLDRFBYJLYRML-UHFFFAOYSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5142419) is 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is MJLDRFBYJLYRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-23(25-18-11-12-18)17-10-13-22-20(14-17)26(15-16-6-2-1-3-7-16)24(28)19-8-4-5-9-21(19)29-22/h1-10,13-14,18H,11-12,15H2,(H,25,27).
What are the key properties of 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5142419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).