N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C25H33FN2O2S — CID 132715263

IUPACN-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C25H33FN2O2S/c1-4-6-14-27-25(30)23(5-2)28(16-20-11-9-10-19(3)15-20)24(29)18-31-17-21-12-7-8-13-22(21)26/h7-13,15,23H,4-6,14,16-18H2,1-3H3,(H,27,30)
InChIKeyJMMHIJNNQCXIOO-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.09
Rot. Bonds12

About N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide

N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132715263) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132715263
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC NameN-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C25H33FN2O2S/c1-4-6-14-27-25(30)23(5-2)28(16-20-11-9-10-19(3)15-20)24(29)18-31-17-21-12-7-8-13-22(21)26/h7-13,15,23H,4-6,14,16-18H2,1-3H3,(H,27,30)
InChIKeyJMMHIJNNQCXIOO-UHFFFAOYSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.09
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

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132726961
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258968
2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132673893
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591997
(2R)-N-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642468
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132714304
2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719706
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585046
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669046
N-butyl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715270

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132715263) is N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1F.
What is the InChIKey of N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is JMMHIJNNQCXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-4-6-14-27-25(30)23(5-2)28(16-20-11-9-10-19(3)15-20)24(29)18-31-17-21-12-7-8-13-22(21)26/h7-13,15,23H,4-6,14,16-18H2,1-3H3,(H,27,30).
What are the key properties of N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 444.62 g/mol, XLogP of 5.09, 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-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132715263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).