3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid

C15H15N3O3S — CID 95507972

IUPAC3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCOc1ccc(-c2csc(N(CC#N)CCC(=O)O)n2)cc1
InChIInChI=1S/C15H15N3O3S/c1-21-12-4-2-11(3-5-12)13-10-22-15(17-13)18(9-7-16)8-6-14(19)20/h2-5,10H,6,8-9H2,1H3,(H,19,20)
InChIKeyWNQAYBYJCPSGMG-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.62
Rot. Bonds7

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

3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 95507972) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID95507972
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCOc1ccc(-c2csc(N(CC#N)CCC(=O)O)n2)cc1
InChIInChI=1S/C15H15N3O3S/c1-21-12-4-2-11(3-5-12)13-10-22-15(17-13)18(9-7-16)8-6-14(19)20/h2-5,10H,6,8-9H2,1H3,(H,19,20)
InChIKeyWNQAYBYJCPSGMG-UHFFFAOYSA-N
XLogP2.62
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
CID 82318414
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid
CID 143127376
3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520304
methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575367
4-[2-[butyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile;ethane
CID 143433800
N-ethyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 1172644
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662
3-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]propanoic acid
CID 83967585
3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid
CID 59520167

Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 95507972) is 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid is COc1ccc(-c2csc(N(CC#N)CCC(=O)O)n2)cc1.
What is the InChIKey of 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is WNQAYBYJCPSGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-21-12-4-2-11(3-5-12)13-10-22-15(17-13)18(9-7-16)8-6-14(19)20/h2-5,10H,6,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 95507972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).