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

C26H33ClN2O3S — CID 132617907

IUPAC2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33ClN2O3S/c1-19(26(31)28-23-6-4-3-5-7-23)29(16-20-8-12-22(27)13-9-20)25(30)18-33-17-21-10-14-24(32-2)15-11-21/h8-15,19,23H,3-7,16-18H2,1-2H3,(H,28,31)
InChIKeyNHOHCGUBSWJSIJ-UHFFFAOYSA-N
MW489.08 g/mol
LogP5.45
Rot. Bonds10

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

2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 132617907) has the molecular formula C26H33ClN2O3S and a molecular weight of 489.08 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
PubChem CID132617907
Molecular FormulaC26H33ClN2O3S
Molecular Weight489.08 g/mol
Exact Mass488.19
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33ClN2O3S/c1-19(26(31)28-23-6-4-3-5-7-23)29(16-20-8-12-22(27)13-9-20)25(30)18-33-17-21-10-14-24(32-2)15-11-21/h8-15,19,23H,3-7,16-18H2,1-2H3,(H,28,31)
InChIKeyNHOHCGUBSWJSIJ-UHFFFAOYSA-N
XLogP5.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.08
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617895
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100516189
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615846
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617889
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132622571
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100501872
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177573
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132674686
2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132616083
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132613820

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (CID 132617907) is 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is NHOHCGUBSWJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3S/c1-19(26(31)28-23-6-4-3-5-7-23)29(16-20-8-12-22(27)13-9-20)25(30)18-33-17-21-10-14-24(32-2)15-11-21/h8-15,19,23H,3-7,16-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 489.08 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132617907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).