3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid

C15H19N3O2S — CID 82309726

IUPAC3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCCc1nnc(N(CCC(=O)O)Cc2ccc(C)cc2)s1
InChIInChI=1S/C15H19N3O2S/c1-3-13-16-17-15(21-13)18(9-8-14(19)20)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyAHYBWRPAZXPABK-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.89
Rot. Bonds7

About 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid (PubChem CID 82309726) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
PubChem CID82309726
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCCc1nnc(N(CCC(=O)O)Cc2ccc(C)cc2)s1
InChIInChI=1S/C15H19N3O2S/c1-3-13-16-17-15(21-13)18(9-8-14(19)20)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyAHYBWRPAZXPABK-UHFFFAOYSA-N
XLogP2.89
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82309727
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310312
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309807
3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309641
3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
CID 82310486
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 95507492
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738
3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 95507541
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
CID 122079786

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid (CID 82309726) is 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid is CCc1nnc(N(CCC(=O)O)Cc2ccc(C)cc2)s1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is AHYBWRPAZXPABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-13-16-17-15(21-13)18(9-8-14(19)20)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid?
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82309726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).