2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide

C19H19ClN2O2S — CID 53360253

IUPAC2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)CCSc2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C19H19ClN2O2S/c1-13(14-6-3-2-4-7-14)21-17(23)12-22-18(24)10-11-25-16-9-5-8-15(20)19(16)22/h2-9,13H,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyIIJGJSIOVRVGGW-ZDUSSCGKSA-N
MW374.89 g/mol
LogP4.05
Rot. Bonds4

About 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide

2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 53360253) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID53360253
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)CCSc2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C19H19ClN2O2S/c1-13(14-6-3-2-4-7-14)21-17(23)12-22-18(24)10-11-25-16-9-5-8-15(20)19(16)22/h2-9,13H,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyIIJGJSIOVRVGGW-ZDUSSCGKSA-N
XLogP4.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
CID 53360126
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30997351
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(1-phenylethyl)acetamide
CID 50758002
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92742582
N-[(1R)-1-phenylethyl]-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 7975986
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 8014784
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 92657358
2-(6,8-dimethyl-2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(1-phenylethyl)acetamide
CID 20886069
2-(2,6-dichloroanilino)-N-(1-phenylethyl)acetamide
CID 108997357
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22194707
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide (CID 53360253) is 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CN1C(=O)CCSc2cccc(Cl)c21)c1ccccc1.
What is the InChIKey of 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is IIJGJSIOVRVGGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-13(14-6-3-2-4-7-14)21-17(23)12-22-18(24)10-11-25-16-9-5-8-15(20)19(16)22/h2-9,13H,10-12H2,1H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide?
2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 374.89 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 53360253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).