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

C12H18N6OS — CID 164632707

IUPAC3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC[C@H](c3nncn3C)C2)n1
InChIInChI=1S/C12H18N6OS/c1-17-8-13-15-11(17)9-4-3-5-18(6-9)12-14-10(7-19-2)16-20-12/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyHTHONQXKHUDIPO-VIFPVBQESA-N
MW294.38 g/mol
LogP1.20
Rot. Bonds4

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

3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 164632707) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID164632707
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC[C@H](c3nncn3C)C2)n1
InChIInChI=1S/C12H18N6OS/c1-17-8-13-15-11(17)9-4-3-5-18(6-9)12-14-10(7-19-2)16-20-12/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyHTHONQXKHUDIPO-VIFPVBQESA-N
XLogP1.20
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole (CID 164632707) is 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CCC[C@H](c3nncn3C)C2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is HTHONQXKHUDIPO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N6OS/c1-17-8-13-15-11(17)9-4-3-5-18(6-9)12-14-10(7-19-2)16-20-12/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 294.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 164632707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).