3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid

C15H18N2O3S — CID 103487225

IUPAC3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1cccc(CN(C)c2nc(CCC(=O)O)cs2)c1
InChIInChI=1S/C15H18N2O3S/c1-17(9-11-4-3-5-13(8-11)20-2)15-16-12(10-21-15)6-7-14(18)19/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyWIQXSYCITHOEOS-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.81
Rot. Bonds7

About 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487225) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487225
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCOc1cccc(CN(C)c2nc(CCC(=O)O)cs2)c1
InChIInChI=1S/C15H18N2O3S/c1-17(9-11-4-3-5-13(8-11)20-2)15-16-12(10-21-15)6-7-14(18)19/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyWIQXSYCITHOEOS-UHFFFAOYSA-N
XLogP2.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487230
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
3-[2-[(2-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486763
3-[2-(4-methoxy-N-methylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103486807
N-[(3-methoxyphenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)-1,3-thiazol-2-amine
CID 167466276
4-[(dimethylamino)methyl]-N,N-bis[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 167465546
N-benzyl-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylpropanamide
CID 110333198
3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486329
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
methyl 2-[(3-methoxyphenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424187
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103487225) is 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid is COc1cccc(CN(C)c2nc(CCC(=O)O)cs2)c1.
What is the InChIKey of 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is WIQXSYCITHOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17(9-11-4-3-5-13(8-11)20-2)15-16-12(10-21-15)6-7-14(18)19/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).