4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid

C16H18N2O4S — CID 120530746

IUPAC4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid
SMILESCc1nc(C(=O)Nc2ccc(OCCCC(=O)O)cc2)c(C)s1
InChIInChI=1S/C16H18N2O4S/c1-10-15(17-11(2)23-10)16(21)18-12-5-7-13(8-6-12)22-9-3-4-14(19)20/h5-8H,3-4,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyRWWGWRGRMBYCEB-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.26
Rot. Bonds7

About 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid

4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid (PubChem CID 120530746) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid
PubChem CID120530746
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid
SMILESCc1nc(C(=O)Nc2ccc(OCCCC(=O)O)cc2)c(C)s1
InChIInChI=1S/C16H18N2O4S/c1-10-15(17-11(2)23-10)16(21)18-12-5-7-13(8-6-12)22-9-3-4-14(19)20/h5-8H,3-4,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyRWWGWRGRMBYCEB-UHFFFAOYSA-N
XLogP3.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110860901
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
CID 120530788
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465620
4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
CID 120688439
4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid
CID 120530793
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid (CID 120530746) is 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid is Cc1nc(C(=O)Nc2ccc(OCCCC(=O)O)cc2)c(C)s1.
What is the InChIKey of 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid?
The InChIKey is RWWGWRGRMBYCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10-15(17-11(2)23-10)16(21)18-12-5-7-13(8-6-12)22-9-3-4-14(19)20/h5-8H,3-4,9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid?
4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid has a molecular weight of 334.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid is sourced from PubChem (CID 120530746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).