N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C14H16ClN3OS — CID 40529502

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1nccn1C)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-10(11-4-3-5-12(15)8-11)17-13(19)9-20-14-16-6-7-18(14)2/h3-8,10H,9H2,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyOLRJRKYEJGZVGU-JTQLQIEISA-N
MW309.82 g/mol
LogP3.04
Rot. Bonds5

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 40529502) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID40529502
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1nccn1C)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-10(11-4-3-5-12(15)8-11)17-13(19)9-20-14-16-6-7-18(14)2/h3-8,10H,9H2,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyOLRJRKYEJGZVGU-JTQLQIEISA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
2-(1-methylimidazol-2-yl)sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 46665664
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40529496
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144287
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416723
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467431
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
2-(3-chlorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2951148
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7876566
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 40529502) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is C[C@H](NC(=O)CSc1nccn1C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is OLRJRKYEJGZVGU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-10(11-4-3-5-12(15)8-11)17-13(19)9-20-14-16-6-7-18(14)2/h3-8,10H,9H2,1-2H3,(H,17,19)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 309.82 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 40529502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).