N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

C26H32Cl2N2O2S — CID 132620323

IUPACN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H32Cl2N2O2S/c1-18-11-13-20(14-12-18)16-33-17-25(31)30(15-22-23(27)9-6-10-24(22)28)19(2)26(32)29-21-7-4-3-5-8-21/h6,9-14,19,21H,3-5,7-8,15-17H2,1-2H3,(H,29,32)
InChIKeyKWQVRMUYWMNLQI-UHFFFAOYSA-N
MW507.53 g/mol
LogP6.40
Rot. Bonds9

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132620323) has the molecular formula C26H32Cl2N2O2S and a molecular weight of 507.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID132620323
Molecular FormulaC26H32Cl2N2O2S
Molecular Weight507.53 g/mol
Exact Mass506.16
IUPAC NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H32Cl2N2O2S/c1-18-11-13-20(14-12-18)16-33-17-25(31)30(15-22-23(27)9-6-10-24(22)28)19(2)26(32)29-21-7-4-3-5-8-21/h6,9-14,19,21H,3-5,7-8,15-17H2,1-2H3,(H,29,32)
InChIKeyKWQVRMUYWMNLQI-UHFFFAOYSA-N
XLogP6.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132618524
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
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548726
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615846
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100538663
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132611630
N-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132622253
2-[(2-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132621266
2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198226
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560194

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132620323) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is Cc1ccc(CSCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is KWQVRMUYWMNLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O2S/c1-18-11-13-20(14-12-18)16-33-17-25(31)30(15-22-23(27)9-6-10-24(22)28)19(2)26(32)29-21-7-4-3-5-8-21/h6,9-14,19,21H,3-5,7-8,15-17H2,1-2H3,(H,29,32).
What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 507.53 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132620323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).