1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C14H18N4O2S2 — CID 4291949

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC(C)O1
InChIInChI=1S/C14H18N4O2S2/c1-9-6-18(7-10(2)20-9)12(19)8-22-14-15-13(16-17-14)11-4-3-5-21-11/h3-5,9-10H,6-8H2,1-2H3,(H,15,16,17)
InChIKeyBPVCEEYCKINMOB-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.26
Rot. Bonds4

About 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4291949) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4291949
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC(C)O1
InChIInChI=1S/C14H18N4O2S2/c1-9-6-18(7-10(2)20-9)12(19)8-22-14-15-13(16-17-14)11-4-3-5-21-11/h3-5,9-10H,6-8H2,1-2H3,(H,15,16,17)
InChIKeyBPVCEEYCKINMOB-UHFFFAOYSA-N
XLogP2.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4291949) is 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC1CN(C(=O)CSc2n[nH]c(-c3cccs3)n2)CC(C)O1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BPVCEEYCKINMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-9-6-18(7-10(2)20-9)12(19)8-22-14-15-13(16-17-14)11-4-3-5-21-11/h3-5,9-10H,6-8H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 338.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4291949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).