4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide

C23H26N4O3S — CID 55619442

IUPAC4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C23H26N4O3S/c1-31-14-11-21(26-22(28)17-30-20-9-3-2-4-10-20)23(29)25-19-8-5-7-18(15-19)16-27-13-6-12-24-27/h2-10,12-13,15,21H,11,14,16-17H2,1H3,(H,25,29)(H,26,28)
InChIKeyZBINAJFDWHNLFQ-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.19
Rot. Bonds11

About 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide

4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide (PubChem CID 55619442) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
PubChem CID55619442
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C23H26N4O3S/c1-31-14-11-21(26-22(28)17-30-20-9-3-2-4-10-20)23(29)25-19-8-5-7-18(15-19)16-27-13-6-12-24-27/h2-10,12-13,15,21H,11,14,16-17H2,1H3,(H,25,29)(H,26,28)
InChIKeyZBINAJFDWHNLFQ-UHFFFAOYSA-N
XLogP3.19
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55954768
2-(4-ethoxyphenoxy)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39694973
2-phenoxy-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 86929818
N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42997971
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46635603
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide (CID 55619442) is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is ZBINAJFDWHNLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-31-14-11-21(26-22(28)17-30-20-9-3-2-4-10-20)23(29)25-19-8-5-7-18(15-19)16-27-13-6-12-24-27/h2-10,12-13,15,21H,11,14,16-17H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide?
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 438.55 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 55619442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).