3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid

C15H17FN2O2S — CID 95507492

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)Cc2ccc(F)cc2)sc1C
InChIInChI=1S/C15H17FN2O2S/c1-10-11(2)21-15(17-10)18(8-7-14(19)20)9-12-3-5-13(16)6-4-12/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyREHSPARKKGPXBR-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.38
Rot. Bonds6

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 95507492) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID95507492
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)Cc2ccc(F)cc2)sc1C
InChIInChI=1S/C15H17FN2O2S/c1-10-11(2)21-15(17-10)18(8-7-14(19)20)9-12-3-5-13(16)6-4-12/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyREHSPARKKGPXBR-UHFFFAOYSA-N
XLogP3.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849398
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82309726
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82309727
2-[carboxymethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]acetic acid
CID 65169781
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 95507274
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylethyl)amino]propanoic acid
CID 95508684
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110739127
2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23962992
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 95507492) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid is Cc1nc(N(CCC(=O)O)Cc2ccc(F)cc2)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is REHSPARKKGPXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-10-11(2)21-15(17-10)18(8-7-14(19)20)9-12-3-5-13(16)6-4-12/h3-6H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 95507492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).