N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide

C25H34N2O3S — CID 132714807

IUPACN-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-7-16-26-25(29)23(6-2)27(17-20-10-12-21(30-4)13-11-20)24(28)18-31-22-14-8-19(3)9-15-22/h8-15,23H,5-7,16-18H2,1-4H3,(H,26,29)
InChIKeyNBYLSKHBBHSFLJ-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.82
Rot. Bonds12

About N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide

N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide (PubChem CID 132714807) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
PubChem CID132714807
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-7-16-26-25(29)23(6-2)27(17-20-10-12-21(30-4)13-11-20)24(28)18-31-22-14-8-19(3)9-15-22/h8-15,23H,5-7,16-18H2,1-4H3,(H,26,29)
InChIKeyNBYLSKHBBHSFLJ-UHFFFAOYSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132720352
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121
(2S)-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100557098
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132724149
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132716534
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557337
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132664686
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132710666
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132717128
(2R)-N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598963
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
CID 43821492

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide (CID 132714807) is N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
The InChIKey is NBYLSKHBBHSFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-7-16-26-25(29)23(6-2)27(17-20-10-12-21(30-4)13-11-20)24(28)18-31-22-14-8-19(3)9-15-22/h8-15,23H,5-7,16-18H2,1-4H3,(H,26,29).
What are the key properties of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide?
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide has a molecular weight of 442.63 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide is sourced from PubChem (CID 132714807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).