3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid

C15H16FN3O3S — CID 122093542

IUPAC3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ncc(Cc2ccccc2F)s1
InChIInChI=1S/C15H16FN3O3S/c1-19(7-6-13(20)21)15(22)18-14-17-9-11(23-14)8-10-4-2-3-5-12(10)16/h2-5,9H,6-8H2,1H3,(H,20,21)(H,17,18,22)
InChIKeyOZLIUAPEILQEPS-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.81
Rot. Bonds6

About 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid

3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid (PubChem CID 122093542) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
PubChem CID122093542
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ncc(Cc2ccccc2F)s1
InChIInChI=1S/C15H16FN3O3S/c1-19(7-6-13(20)21)15(22)18-14-17-9-11(23-14)8-10-4-2-3-5-12(10)16/h2-5,9H,6-8H2,1H3,(H,20,21)(H,17,18,22)
InChIKeyOZLIUAPEILQEPS-UHFFFAOYSA-N
XLogP2.81
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122074680
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
3-[5-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
CID 167327101
3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61206545
3-[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
CID 122091531
2-(4-fluoroanilino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2239908
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286796
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119718760
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093547
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-phenylmethoxybenzamide
CID 5139165
(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468818
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 3685021

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid (CID 122093542) is 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ncc(Cc2ccccc2F)s1.
What is the InChIKey of 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
The InChIKey is OZLIUAPEILQEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-19(7-6-13(20)21)15(22)18-14-17-9-11(23-14)8-10-4-2-3-5-12(10)16/h2-5,9H,6-8H2,1H3,(H,20,21)(H,17,18,22).
What are the key properties of 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122093542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).