3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid

C13H15N3O2S — CID 103486329

IUPAC3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(Cc1ccccn1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H15N3O2S/c1-16(8-10-4-2-3-7-14-10)13-15-11(9-19-13)5-6-12(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,17,18)
InChIKeyXUOYTHHUIDOZKP-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.19
Rot. Bonds6

About 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486329) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486329
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(Cc1ccccn1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C13H15N3O2S/c1-16(8-10-4-2-3-7-14-10)13-15-11(9-19-13)5-6-12(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,17,18)
InChIKeyXUOYTHHUIDOZKP-UHFFFAOYSA-N
XLogP2.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486086
3-[2-[(2-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486763
3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487230
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487225
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 55112267
3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487127
3-[2-(4-methoxy-N-methylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103486807
2-[ethyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569601
3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid
CID 82179899

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103486329) is 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid is CN(Cc1ccccn1)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is XUOYTHHUIDOZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16(8-10-4-2-3-7-14-10)13-15-11(9-19-13)5-6-12(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).