2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide

C16H20ClN3OS — CID 46988632

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide
SMILESCCC(Cn1ccnc1)NC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-2-14(9-20-8-7-18-12-20)19-16(21)11-22-10-13-5-3-4-6-15(13)17/h3-8,12,14H,2,9-11H2,1H3,(H,19,21)
InChIKeyOETQFQJCPHOBGA-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.36
Rot. Bonds8

About 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide (PubChem CID 46988632) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide
PubChem CID46988632
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide
SMILESCCC(Cn1ccnc1)NC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-2-14(9-20-8-7-18-12-20)19-16(21)11-22-10-13-5-3-4-6-15(13)17/h3-8,12,14H,2,9-11H2,1H3,(H,19,21)
InChIKeyOETQFQJCPHOBGA-UHFFFAOYSA-N
XLogP3.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
CID 82110009
2-[(2-chlorophenyl)methylsulfanyl]-N-[(2-imidazol-1-ylphenyl)methyl]acetamide
CID 30388148
N-(1-imidazol-1-ylbutan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 119060884
1-[(2-chlorophenyl)methyl]-3-[(2S)-3-imidazol-1-yl-2-methylpropyl]urea
CID 95598107
N-[(1R)-2-imidazol-1-yl-1-phenylethyl]-2-propylsulfanylacetamide
CID 124845301
2-(2-chlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920161
N-[(2S)-1-imidazol-1-ylbutan-2-yl]azocane-1-carboxamide
CID 126446563
2-[(2-chlorophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28956969
2-[(2-chlorophenyl)methylsulfanyl]-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 132652858
N-(1-imidazol-1-ylbutan-2-yl)-1-methylindole-3-carboxamide
CID 56744427
1-(5-fluoro-2-methylphenyl)-3-(1-imidazol-1-ylbutan-2-yl)urea
CID 118790076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide (CID 46988632) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide is CCC(Cn1ccnc1)NC(=O)CSCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
The InChIKey is OETQFQJCPHOBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-2-14(9-20-8-7-18-12-20)19-16(21)11-22-10-13-5-3-4-6-15(13)17/h3-8,12,14H,2,9-11H2,1H3,(H,19,21).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide has a molecular weight of 337.88 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(1-imidazol-1-ylbutan-2-yl)acetamide is sourced from PubChem (CID 46988632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).