3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide

C20H20N2OS — CID 885028

IUPAC3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C20H20N2OS/c1-14(2)11-19(23)21-17-10-6-9-16(12-17)18-13-24-20(22-18)15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3,(H,21,23)
InChIKeyRZEKZBPKAKRCQZ-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.46
Rot. Bonds5

About 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide

3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide (PubChem CID 885028) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
PubChem CID885028
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C20H20N2OS/c1-14(2)11-19(23)21-17-10-6-9-16(12-17)18-13-24-20(22-18)15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3,(H,21,23)
InChIKeyRZEKZBPKAKRCQZ-UHFFFAOYSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide?
The IUPAC name of 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide (CID 885028) is 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide is CC(C)CC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide?
The InChIKey is RZEKZBPKAKRCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-14(2)11-19(23)21-17-10-6-9-16(12-17)18-13-24-20(22-18)15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3,(H,21,23).
What are the key properties of 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide?
3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide has a molecular weight of 336.46 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide is sourced from PubChem (CID 885028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).