2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide

C19H20N2O2S — CID 102574709

IUPAC2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CSc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-13(14-7-3-2-4-8-14)20-18(22)11-15-12-24-17-10-6-5-9-16(17)21-19(15)23/h2-10,13,15H,11-12H2,1H3,(H,20,22)(H,21,23)/t13-,15-/m1/s1
InChIKeyOOTKXOVMVMNDAZ-UKRRQHHQSA-N
MW340.45 g/mol
LogP3.61
Rot. Bonds4

About 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 102574709) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID102574709
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CSc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-13(14-7-3-2-4-8-14)20-18(22)11-15-12-24-17-10-6-5-9-16(17)21-19(15)23/h2-10,13,15H,11-12H2,1H3,(H,20,22)(H,21,23)/t13-,15-/m1/s1
InChIKeyOOTKXOVMVMNDAZ-UKRRQHHQSA-N
XLogP3.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
N-(2,3-dimethylphenyl)-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 92730645
N-[(4-fluorophenyl)methyl]-2-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 92730629
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
N-(3-methoxyphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetamide
CID 50806716
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1-phenylethyl)acetamide
CID 118985656
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-phenylethyl)acetamide
CID 75465794
N-[1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide
CID 166278666
2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 699845
2-(3-oxopiperazin-2-yl)-N-(1-phenylethyl)acetamide
CID 54794720

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 102574709) is 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1CSc2ccccc2NC1=O)c1ccccc1.
What is the InChIKey of 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is OOTKXOVMVMNDAZ-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13(14-7-3-2-4-8-14)20-18(22)11-15-12-24-17-10-6-5-9-16(17)21-19(15)23/h2-10,13,15H,11-12H2,1H3,(H,20,22)(H,21,23)/t13-,15-/m1/s1.
What are the key properties of 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 340.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 102574709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).