2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C26H33ClN2O3S — CID 132617895

IUPAC2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33ClN2O3S/c1-19(26(31)28-23-8-4-3-5-9-23)29(16-21-7-6-10-24(15-21)32-2)25(30)18-33-17-20-11-13-22(27)14-12-20/h6-7,10-15,19,23H,3-5,8-9,16-18H2,1-2H3,(H,28,31)
InChIKeyVPOMICPYHXTAOH-UHFFFAOYSA-N
MW489.08 g/mol
LogP5.45
Rot. Bonds10

About 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132617895) has the molecular formula C26H33ClN2O3S and a molecular weight of 489.08 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132617895
Molecular FormulaC26H33ClN2O3S
Molecular Weight489.08 g/mol
Exact Mass488.19
IUPAC Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33ClN2O3S/c1-19(26(31)28-23-8-4-3-5-9-23)29(16-21-7-6-10-24(15-21)32-2)25(30)18-33-17-20-11-13-22(27)14-12-20/h6-7,10-15,19,23H,3-5,8-9,16-18H2,1-2H3,(H,28,31)
InChIKeyVPOMICPYHXTAOH-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

(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100510689
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100507489
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509731
N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132615277
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516786
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548726
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613940
2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549008

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132617895) is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(CN(C(=O)CSCc2ccc(Cl)cc2)C(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is VPOMICPYHXTAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3S/c1-19(26(31)28-23-8-4-3-5-9-23)29(16-21-7-6-10-24(15-21)32-2)25(30)18-33-17-20-11-13-22(27)14-12-20/h6-7,10-15,19,23H,3-5,8-9,16-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]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-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132617895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).