N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide

C21H24N2O4S — CID 139763451

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C2CC(=O)Nc3ccccc3S2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-23(11-10-14-8-9-16(26-2)17(12-14)27-3)21(25)19-13-20(24)22-15-6-4-5-7-18(15)28-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyZHIMHBOEJRBEKM-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide (PubChem CID 139763451) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
PubChem CID139763451
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)C2CC(=O)Nc3ccccc3S2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-23(11-10-14-8-9-16(26-2)17(12-14)27-3)21(25)19-13-20(24)22-15-6-4-5-7-18(15)28-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,24)
InChIKeyZHIMHBOEJRBEKM-UHFFFAOYSA-N
XLogP3.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9242306
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 3607741
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 26587111
1-(2,5-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55575180
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883283
2-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 47721692
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45197203
2-(2-acetamidophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7873862
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide
CID 9468448
2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 47020637
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 55350879

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide (CID 139763451) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide is COc1ccc(CCN(C)C(=O)C2CC(=O)Nc3ccccc3S2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
The InChIKey is ZHIMHBOEJRBEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-23(11-10-14-8-9-16(26-2)17(12-14)27-3)21(25)19-13-20(24)22-15-6-4-5-7-18(15)28-19/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide is sourced from PubChem (CID 139763451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).