N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C23H19ClN2OS — CID 6621698

IUPACN-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H19ClN2OS/c1-15-19-13-18(24)9-11-21(19)28-22-10-8-17(12-20(22)25-15)23(27)26(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3
InChIKeyRPDGUGVXQTXDHS-UHFFFAOYSA-N
MW406.94 g/mol
LogP6.22
Rot. Bonds3

About N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6621698) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6621698
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC NameN-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H19ClN2OS/c1-15-19-13-18(24)9-11-21(19)28-22-10-8-17(12-20(22)25-15)23(27)26(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3
InChIKeyRPDGUGVXQTXDHS-UHFFFAOYSA-N
XLogP6.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 6621698) is N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RPDGUGVXQTXDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-15-19-13-18(24)9-11-21(19)28-22-10-8-17(12-20(22)25-15)23(27)26(2)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3.
What are the key properties of N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-chloro-N,6-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6621698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).