N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

C13H15ClN2O2S — CID 667185

IUPACN-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESCc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-8-2-3-9(6-10(8)14)16-12(17)7-11-13(18)15-4-5-19-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyLJFANPCYFHIHLS-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.21
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (PubChem CID 667185) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
PubChem CID667185
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
SMILESCc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-8-2-3-9(6-10(8)14)16-12(17)7-11-13(18)15-4-5-19-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyLJFANPCYFHIHLS-UHFFFAOYSA-N
XLogP2.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 581511
N-(3-chloro-4-methylphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 892262
N-(3-chloro-2-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081283
N-(2-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 2992022
S-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl} thiocarbamate
CID 671764
N-(3-chloro-2-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 666797
N-(3-chloro-4-methylphenyl)-2-(3-oxo-1-propanoylpiperazin-2-yl)acetamide
CID 2968567
N-(3,5-dichlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 2978829
N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3161809
N-(3-Chloro-4-methyl-phenyl)-2-[(3-phenyl-propylcarbamoyl)-methanesulfinyl]-acetamide
CID 3226830
N-[(2-Chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamide
CID 16011461
N-[(2-Chlorophenyl)methyl]-4-(2-methyl-3,4-dihydro-2H-1,4-benzothiazin-4-YL)-4-oxobutanamide
CID 20899615

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide (CID 667185) is N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is Cc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
The InChIKey is LJFANPCYFHIHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-8-2-3-9(6-10(8)14)16-12(17)7-11-13(18)15-4-5-19-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide has a molecular weight of 298.80 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide is sourced from PubChem (CID 667185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).