2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid

C15H25N5O3S — CID 74240803

IUPAC2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCSCCc1nc(C2CCN(C(=O)N(C)C)CC2)n(CC(=O)O)n1
InChIInChI=1S/C15H25N5O3S/c1-18(2)15(23)19-7-4-11(5-8-19)14-16-12(6-9-24-3)17-20(14)10-13(21)22/h11H,4-10H2,1-3H3,(H,21,22)
InChIKeyPUXKSTJJJZQXBQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.13
Rot. Bonds6

About 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid

2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74240803) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74240803
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCSCCc1nc(C2CCN(C(=O)N(C)C)CC2)n(CC(=O)O)n1
InChIInChI=1S/C15H25N5O3S/c1-18(2)15(23)19-7-4-11(5-8-19)14-16-12(6-9-24-3)17-20(14)10-13(21)22/h11H,4-10H2,1-3H3,(H,21,22)
InChIKeyPUXKSTJJJZQXBQ-UHFFFAOYSA-N
XLogP1.13
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid (CID 74240803) is 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid is CSCCc1nc(C2CCN(C(=O)N(C)C)CC2)n(CC(=O)O)n1.
What is the InChIKey of 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is PUXKSTJJJZQXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-18(2)15(23)19-7-4-11(5-8-19)14-16-12(6-9-24-3)17-20(14)10-13(21)22/h11H,4-10H2,1-3H3,(H,21,22).
What are the key properties of 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 355.46 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(dimethylcarbamoyl)piperidin-4-yl]-3-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74240803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).