2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid

C15H17FN2O2S — CID 62764589

IUPAC2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(C)Cc2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C15H17FN2O2S/c1-3-5-12-13(14(19)20)21-15(17-12)18(2)9-10-6-4-7-11(16)8-10/h4,6-8H,3,5,9H2,1-2H3,(H,19,20)
InChIKeyNPVMLAXJBQNMQL-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.57
Rot. Bonds6

About 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid

2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62764589) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID62764589
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(C)Cc2cccc(F)c2)sc1C(=O)O
InChIInChI=1S/C15H17FN2O2S/c1-3-5-12-13(14(19)20)21-15(17-12)18(2)9-10-6-4-7-11(16)8-10/h4,6-8H,3,5,9H2,1-2H3,(H,19,20)
InChIKeyNPVMLAXJBQNMQL-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570354
2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 63726540
2-[(4-fluorophenyl)methyl-methylamino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 107509365
2-(N,3-dimethylanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62765123
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 63026382
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413
[2-[(3-fluorophenyl)methyl-methylamino]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 107510880
4-cyclopropyl-2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 63918570
2-[methyl(2-methylbutyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 55112845
3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
CID 80517596

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 62764589) is 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(N(C)Cc2cccc(F)c2)sc1C(=O)O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NPVMLAXJBQNMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-3-5-12-13(14(19)20)21-15(17-12)18(2)9-10-6-4-7-11(16)8-10/h4,6-8H,3,5,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62764589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).