1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C14H18N4OS2 — CID 4035331

IUPAC1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC1
InChIInChI=1S/C14H18N4OS2/c1-10-4-6-18(7-5-10)12(19)9-21-14-15-13(16-17-14)11-3-2-8-20-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,16,17)
InChIKeyCPIRHWCEODUUCJ-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.88
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4035331) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4035331
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC1
InChIInChI=1S/C14H18N4OS2/c1-10-4-6-18(7-5-10)12(19)9-21-14-15-13(16-17-14)11-3-2-8-20-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,16,17)
InChIKeyCPIRHWCEODUUCJ-UHFFFAOYSA-N
XLogP2.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4035331) is 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC1CCN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is CPIRHWCEODUUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-10-4-6-18(7-5-10)12(19)9-21-14-15-13(16-17-14)11-3-2-8-20-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,16,17).
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 322.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4035331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).