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

C23H20N2OS — CID 6621637

IUPAC6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccccc21
InChIInChI=1S/C23H20N2OS/c1-16-19-9-5-6-10-21(19)27-22-12-11-18(15-20(22)25-16)23(26)24-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,24,26)
InChIKeyWSUSXDNUXSPMHG-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.26
Rot. Bonds4

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

6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6621637) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6621637
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccccc21
InChIInChI=1S/C23H20N2OS/c1-16-19-9-5-6-10-21(19)27-22-12-11-18(15-20(22)25-16)23(26)24-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,24,26)
InChIKeyWSUSXDNUXSPMHG-UHFFFAOYSA-N
XLogP5.26
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 6621637) is 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccccc21.
What is the InChIKey of 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WSUSXDNUXSPMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-16-19-9-5-6-10-21(19)27-22-12-11-18(15-20(22)25-16)23(26)24-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,24,26).
What are the key properties of 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6621637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).