N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide

C20H22N2O2S — CID 24541520

IUPACN-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCC(C)Sc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2S/c1-14-11-12-22(18-5-3-4-6-19(18)25-14)20(24)17-9-7-16(8-10-17)13-21-15(2)23/h3-10,14H,11-13H2,1-2H3,(H,21,23)
InChIKeyIHHZFEBMQQHYOS-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.85
Rot. Bonds3

About N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide

N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide (PubChem CID 24541520) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
PubChem CID24541520
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCC(C)Sc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2S/c1-14-11-12-22(18-5-3-4-6-19(18)25-14)20(24)17-9-7-16(8-10-17)13-21-15(2)23/h3-10,14H,11-13H2,1-2H3,(H,21,23)
InChIKeyIHHZFEBMQQHYOS-UHFFFAOYSA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 46683485
N-[[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]acetamide
CID 43071892
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
CID 42940566
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxo-1-phenylpropyl]acetamide
CID 43035191
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 42924771

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide (CID 24541520) is N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)N2CCC(C)Sc3ccccc32)cc1.
What is the InChIKey of N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide?
The InChIKey is IHHZFEBMQQHYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14-11-12-22(18-5-3-4-6-19(18)25-14)20(24)17-9-7-16(8-10-17)13-21-15(2)23/h3-10,14H,11-13H2,1-2H3,(H,21,23).
What are the key properties of N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide?
N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24541520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).