3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole

C14H22N6OS — CID 133448902

IUPAC3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCCC(c3nncn3C(C)C)C2)n1
InChIInChI=1S/C14H22N6OS/c1-10(2)20-9-15-17-13(20)11-5-4-6-19(7-11)14-16-12(8-21-3)18-22-14/h9-11H,4-8H2,1-3H3
InChIKeyHTHQLSHKNLGGFA-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.24
Rot. Bonds5

About 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole

3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 133448902) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID133448902
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCCC(c3nncn3C(C)C)C2)n1
InChIInChI=1S/C14H22N6OS/c1-10(2)20-9-15-17-13(20)11-5-4-6-19(7-11)14-16-12(8-21-3)18-22-14/h9-11H,4-8H2,1-3H3
InChIKeyHTHQLSHKNLGGFA-UHFFFAOYSA-N
XLogP2.24
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (CID 133448902) is 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CCCC(c3nncn3C(C)C)C2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is HTHQLSHKNLGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-10(2)20-9-15-17-13(20)11-5-4-6-19(7-11)14-16-12(8-21-3)18-22-14/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 322.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133448902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).