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

C14H17N3O2S — CID 103486086

IUPAC3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(CCc1ccccn1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H17N3O2S/c1-17(9-7-11-4-2-3-8-15-11)14-16-12(10-20-14)5-6-13(18)19/h2-4,8,10H,5-7,9H2,1H3,(H,18,19)
InChIKeyMVLGKBYBVWICAZ-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.23
Rot. Bonds7

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

3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486086) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486086
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(CCc1ccccn1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H17N3O2S/c1-17(9-7-11-4-2-3-8-15-11)14-16-12(10-20-14)5-6-13(18)19/h2-4,8,10H,5-7,9H2,1H3,(H,18,19)
InChIKeyMVLGKBYBVWICAZ-UHFFFAOYSA-N
XLogP2.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486329
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
1-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]ethanol
CID 64543792
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid
CID 82179899
3-[2-[(2-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486763
4-[methyl(2-pyridin-2-ylethyl)sulfamoyl]butanoic acid
CID 28774366
3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487230
N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 166600998
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-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487127

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103486086) is 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid is CN(CCc1ccccn1)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is MVLGKBYBVWICAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-17(9-7-11-4-2-3-8-15-11)14-16-12(10-20-14)5-6-13(18)19/h2-4,8,10H,5-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 291.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).