1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H22N6OS2 — CID 649056

IUPAC1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(CSc3ncccn3)n2C)CC1
InChIInChI=1S/C16H22N6OS2/c1-12-4-8-22(9-5-12)14(23)11-25-16-20-19-13(21(16)2)10-24-15-17-6-3-7-18-15/h3,6-7,12H,4-5,8-11H2,1-2H3
InChIKeyABWAJDORCDVHBL-UHFFFAOYSA-N
MW378.53 g/mol
LogP2.25
Rot. Bonds6

About 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 649056) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID649056
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(CSc3ncccn3)n2C)CC1
InChIInChI=1S/C16H22N6OS2/c1-12-4-8-22(9-5-12)14(23)11-25-16-20-19-13(21(16)2)10-24-15-17-6-3-7-18-15/h3,6-7,12H,4-5,8-11H2,1-2H3
InChIKeyABWAJDORCDVHBL-UHFFFAOYSA-N
XLogP2.25
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 649056) is 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC1CCN(C(=O)CSc2nnc(CSc3ncccn3)n2C)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ABWAJDORCDVHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2/c1-12-4-8-22(9-5-12)14(23)11-25-16-20-19-13(21(16)2)10-24-15-17-6-3-7-18-15/h3,6-7,12H,4-5,8-11H2,1-2H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 378.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 649056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).