3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

C15H16FN3O3S — CID 122074678

IUPAC3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESCc1ccc(Cc2cnc(NC(=O)NCCC(=O)O)s2)cc1F
InChIInChI=1S/C15H16FN3O3S/c1-9-2-3-10(7-12(9)16)6-11-8-18-15(23-11)19-14(22)17-5-4-13(20)21/h2-3,7-8H,4-6H2,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyLTOMFKLIXKGPJT-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.78
Rot. Bonds6

About 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 122074678) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID122074678
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESCc1ccc(Cc2cnc(NC(=O)NCCC(=O)O)s2)cc1F
InChIInChI=1S/C15H16FN3O3S/c1-9-2-3-10(7-12(9)16)6-11-8-18-15(23-11)19-14(22)17-5-4-13(20)21/h2-3,7-8H,4-6H2,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyLTOMFKLIXKGPJT-UHFFFAOYSA-N
XLogP2.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122093549
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074677
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122074680
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
CID 112825228
3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074623
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(4-methoxyoxan-4-yl)methyl]urea
CID 99819299
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 112825226
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55852838
N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide
CID 78892937
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074628

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (CID 122074678) is 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is Cc1ccc(Cc2cnc(NC(=O)NCCC(=O)O)s2)cc1F.
What is the InChIKey of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is LTOMFKLIXKGPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-9-2-3-10(7-12(9)16)6-11-8-18-15(23-11)19-14(22)17-5-4-13(20)21/h2-3,7-8H,4-6H2,1H3,(H,20,21)(H2,17,18,19,22).
What are the key properties of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122074678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).