N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H23ClN2OS — CID 58872283

IUPACN-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIInChI=1S/C25H23ClN2OS/c1-3-4-15-28(2)25(29)17-13-14-23-21(16-17)27-24(18-9-5-7-11-20(18)26)19-10-6-8-12-22(19)30-23/h5-14,16H,3-4,15H2,1-2H3
InChIKeyYRYJZSNVOQNMOY-UHFFFAOYSA-N
MW434.99 g/mol
LogP6.85
Rot. Bonds5

About N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872283) has the molecular formula C25H23ClN2OS and a molecular weight of 434.99 g/mol. Its IUPAC name is N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872283
Molecular FormulaC25H23ClN2OS
Molecular Weight434.99 g/mol
Exact Mass434.12
IUPAC NameN-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIInChI=1S/C25H23ClN2OS/c1-3-4-15-28(2)25(29)17-13-14-23-21(16-17)27-24(18-9-5-7-11-20(18)26)19-10-6-8-12-22(19)30-23/h5-14,16H,3-4,15H2,1-2H3
InChIKeyYRYJZSNVOQNMOY-UHFFFAOYSA-N
XLogP6.85
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872283) is N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.
What is the InChIKey of N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YRYJZSNVOQNMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2OS/c1-3-4-15-28(2)25(29)17-13-14-23-21(16-17)27-24(18-9-5-7-11-20(18)26)19-10-6-8-12-22(19)30-23/h5-14,16H,3-4,15H2,1-2H3.
What are the key properties of N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).