2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C25H33ClN2O2S — CID 132719819

IUPAC2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-5-23(25(30)27-14-18(2)3)28(15-21-8-6-7-19(4)13-21)24(29)17-31-16-20-9-11-22(26)12-10-20/h6-13,18,23H,5,14-17H2,1-4H3,(H,27,30)
InChIKeyRVCXVVBFUNJGEC-UHFFFAOYSA-N
MW461.07 g/mol
LogP5.46
Rot. Bonds11

About 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132719819) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132719819
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-5-23(25(30)27-14-18(2)3)28(15-21-8-6-7-19(4)13-21)24(29)17-31-16-20-9-11-22(26)12-10-20/h6-13,18,23H,5,14-17H2,1-4H3,(H,27,30)
InChIKeyRVCXVVBFUNJGEC-UHFFFAOYSA-N
XLogP5.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746014
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132724116
2-[(2-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132719836
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132725421
(2S)-2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100718634
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100667441
(2R)-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745974
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153084
2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133207342
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132726961
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550414
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725307

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132719819) is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is RVCXVVBFUNJGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-5-23(25(30)27-14-18(2)3)28(15-21-8-6-7-19(4)13-21)24(29)17-31-16-20-9-11-22(26)12-10-20/h6-13,18,23H,5,14-17H2,1-4H3,(H,27,30).
What are the key properties of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 461.07 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132719819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).