N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C23H19ClN2OS — CID 22434774

IUPACN-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccccc3Cl)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H19ClN2OS/c1-14-7-9-21-18(11-14)15(2)26-20-12-16(8-10-22(20)28-21)23(27)25-13-17-5-3-4-6-19(17)24/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyALVHSAVUXWQTAC-UHFFFAOYSA-N
MW406.94 g/mol
LogP6.18
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 22434774) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID22434774
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC NameN-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccccc3Cl)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H19ClN2OS/c1-14-7-9-21-18(11-14)15(2)26-20-12-16(8-10-22(20)28-21)23(27)25-13-17-5-3-4-6-19(17)24/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyALVHSAVUXWQTAC-UHFFFAOYSA-N
XLogP6.18
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872215
6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143446448
N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851269
N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434808
N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055448
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
2-chloro-N-[(2-chlorophenyl)methyl]-6-methylpyridine-4-carboxamide
CID 113378301
N-[(2-chlorophenyl)methyl]-5-methyl-2-(methylamino)benzamide
CID 62510687
N-[(2-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-methylbenzamide
CID 17362843
4-bromo-N-[(2-chlorophenyl)methyl]-3-hydroxybenzamide
CID 103830389
N-[(2-chlorophenyl)methyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 5127187

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 22434774) is N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)NCc3ccccc3Cl)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ALVHSAVUXWQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-14-7-9-21-18(11-14)15(2)26-20-12-16(8-10-22(20)28-21)23(27)25-13-17-5-3-4-6-19(17)24/h3-12H,13H2,1-2H3,(H,25,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 22434774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).