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

C25H33ClN2O2S — CID 132719901

IUPACN-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-6-15-27-25(30)23(5-2)28(16-20-9-7-19(3)8-10-20)24(29)18-31-17-21-11-13-22(26)14-12-21/h7-14,23H,4-6,15-18H2,1-3H3,(H,27,30)
InChIKeyRWQFMVMYQWCIBQ-UHFFFAOYSA-N
MW461.07 g/mol
LogP5.61
Rot. Bonds12

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

N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132719901) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132719901
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC NameN-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-6-15-27-25(30)23(5-2)28(16-20-9-7-19(3)8-10-20)24(29)18-31-17-21-11-13-22(26)14-12-21/h7-14,23H,4-6,15-18H2,1-3H3,(H,27,30)
InChIKeyRWQFMVMYQWCIBQ-UHFFFAOYSA-N
XLogP5.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729873
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725509
N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132946108
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671892
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100630890
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571339
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669048
2-[(4-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132620544
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557337

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132719901) is N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is RWQFMVMYQWCIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-4-6-15-27-25(30)23(5-2)28(16-20-9-7-19(3)8-10-20)24(29)18-31-17-21-11-13-22(26)14-12-21/h7-14,23H,4-6,15-18H2,1-3H3,(H,27,30).
What are the key properties of N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 461.07 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132719901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).