4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide

C15H16N2O2S2 — CID 17482342

IUPAC4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide
SMILESCSc1ccc(C(=O)CCC(=O)Nc2ncc(C)s2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-10-9-16-15(21-10)17-14(19)8-7-13(18)11-3-5-12(20-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,17,19)
InChIKeyNKDNFIQMSPOFPX-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.78
Rot. Bonds6

About 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide

4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide (PubChem CID 17482342) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide
PubChem CID17482342
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide
SMILESCSc1ccc(C(=O)CCC(=O)Nc2ncc(C)s2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-10-9-16-15(21-10)17-14(19)8-7-13(18)11-3-5-12(20-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,17,19)
InChIKeyNKDNFIQMSPOFPX-UHFFFAOYSA-N
XLogP3.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide (CID 17482342) is 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide is CSc1ccc(C(=O)CCC(=O)Nc2ncc(C)s2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide?
The InChIKey is NKDNFIQMSPOFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-10-9-16-15(21-10)17-14(19)8-7-13(18)11-3-5-12(20-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,17,19).
What are the key properties of 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide?
4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide has a molecular weight of 320.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 17482342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).