4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid

C15H16N2O3S — CID 120523750

IUPAC4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid
SMILESCc1nc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)s1
InChIInChI=1S/C15H16N2O3S/c1-9-13(16-10(2)21-9)14(18)17(3)8-11-4-6-12(7-5-11)15(19)20/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyPIBNWBGRACDCBB-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.73
Rot. Bonds4

About 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid

4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid (PubChem CID 120523750) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid
PubChem CID120523750
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid
SMILESCc1nc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)s1
InChIInChI=1S/C15H16N2O3S/c1-9-13(16-10(2)21-9)14(18)17(3)8-11-4-6-12(7-5-11)15(19)20/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyPIBNWBGRACDCBB-UHFFFAOYSA-N
XLogP2.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 60978715
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 80644635
4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 61357225
N-[(4-bromophenyl)methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
CID 47096995
N,2-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 8967925
N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 77094415
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
N-benzyl-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465518
4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 75497734
4-[[1H-indazole-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 166202110
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid (CID 120523750) is 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid is Cc1nc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)s1.
What is the InChIKey of 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The InChIKey is PIBNWBGRACDCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-13(16-10(2)21-9)14(18)17(3)8-11-4-6-12(7-5-11)15(19)20/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid?
4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 120523750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).