3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid

C12H17N3O3S — CID 103487617

IUPAC3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCOCCN(CCC#N)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-18-8-7-15(6-2-5-13)12-14-10(9-19-12)3-4-11(16)17/h9H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyCQQOJILLIGPRJA-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.53
Rot. Bonds9

About 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487617) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487617
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCOCCN(CCC#N)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-18-8-7-15(6-2-5-13)12-14-10(9-19-12)3-4-11(16)17/h9H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyCQQOJILLIGPRJA-UHFFFAOYSA-N
XLogP1.53
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-ethyl-1,3-thiazol-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286373
3-[2-[ethyl(propyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486149
3-[ethyl-(4-ethyl-1,3-thiazol-2-yl)amino]propanenitrile
CID 62961171
3-[2-[ethyl(1-methoxypropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486550
methyl 3-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040251
1-[2-[bis(2-methoxyethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64543850
methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575232
3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485638
2-[2-methoxyethyl(3-methoxypropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568985
2-[2-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 82952489
3-[2-(4-methoxy-N-methylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103486807
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103487617) is 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid is COCCN(CCC#N)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is CQQOJILLIGPRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-18-8-7-15(6-2-5-13)12-14-10(9-19-12)3-4-11(16)17/h9H,2-4,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).