2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide

C26H33ClN2O2S — CID 132615881

IUPAC2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C26H33ClN2O2S/c1-19-8-6-7-9-22(19)17-32-18-25(30)29(16-21-12-14-23(27)15-13-21)20(2)26(31)28-24-10-4-3-5-11-24/h6-9,12-15,20,24H,3-5,10-11,16-18H2,1-2H3,(H,28,31)
InChIKeyFYNQKVKCUIBUSP-UHFFFAOYSA-N
MW473.08 g/mol
LogP5.75
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide

2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 132615881) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
PubChem CID132615881
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C26H33ClN2O2S/c1-19-8-6-7-9-22(19)17-32-18-25(30)29(16-21-12-14-23(27)15-13-21)20(2)26(31)28-24-10-4-3-5-11-24/h6-9,12-15,20,24H,3-5,10-11,16-18H2,1-2H3,(H,28,31)
InChIKeyFYNQKVKCUIBUSP-UHFFFAOYSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548704
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429
(2R)-2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600872
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615846
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132611630
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613191
(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571629
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617889
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 133175551
N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132620768

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (CID 132615881) is 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is Cc1ccccc1CSCC(=O)N(Cc1ccc(Cl)cc1)C(C)C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is FYNQKVKCUIBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-19-8-6-7-9-22(19)17-32-18-25(30)29(16-21-12-14-23(27)15-13-21)20(2)26(31)28-24-10-4-3-5-11-24/h6-9,12-15,20,24H,3-5,10-11,16-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 473.08 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132615881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).