4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid

C16H18N2O3S — CID 39163887

IUPAC4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCC(=O)Nc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H18N2O3S/c1-3-4-5-13(19)18-12-8-6-11(7-9-12)15-17-10(2)14(22-15)16(20)21/h6-9H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMFSCXTQGPRSCOJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.95
Rot. Bonds6

About 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 39163887) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID39163887
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCC(=O)Nc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C16H18N2O3S/c1-3-4-5-13(19)18-12-8-6-11(7-9-12)15-17-10(2)14(22-15)16(20)21/h6-9H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMFSCXTQGPRSCOJ-UHFFFAOYSA-N
XLogP3.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39163885
2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39163891
N-(4-methylphenyl)pentanamide
CID 3662375
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
N-[4-(methylamino)phenyl]pentanamide
CID 71040406
4-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 82154723
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]pentanamide
CID 108748145
N-[4-(4-aminophenyl)phenyl]pentanamide
CID 90390735
2-(4-fluorophenyl)-N-(4-hexoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788224
ethyl 4-methyl-2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17256973

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid (CID 39163887) is 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid is CCCCC(=O)Nc1ccc(-c2nc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MFSCXTQGPRSCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-4-5-13(19)18-12-8-6-11(7-9-12)15-17-10(2)14(22-15)16(20)21/h6-9H,3-5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39163887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).