3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

C15H23ClN6O2S — CID 154906531

IUPAC3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESC=CCn1c(SCc2nc(COC)no2)nnc1C1CCNCC1.Cl
InChIInChI=1S/C15H22N6O2S.ClH/c1-3-8-21-14(11-4-6-16-7-5-11)18-19-15(21)24-10-13-17-12(9-22-2)20-23-13;/h3,11,16H,1,4-10H2,2H3;1H
InChIKeyPAARPRLOKOKDTL-UHFFFAOYSA-N
MW386.91 g/mol
LogP2.17
Rot. Bonds8

About 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 154906531) has the molecular formula C15H23ClN6O2S and a molecular weight of 386.91 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID154906531
Molecular FormulaC15H23ClN6O2S
Molecular Weight386.91 g/mol
Exact Mass386.13
IUPAC Name3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESC=CCn1c(SCc2nc(COC)no2)nnc1C1CCNCC1.Cl
InChIInChI=1S/C15H22N6O2S.ClH/c1-3-8-21-14(11-4-6-16-7-5-11)18-19-15(21)24-10-13-17-12(9-22-2)20-23-13;/h3,11,16H,1,4-10H2,2H3;1H
InChIKeyPAARPRLOKOKDTL-UHFFFAOYSA-N
XLogP2.17
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (CID 154906531) is 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is C=CCn1c(SCc2nc(COC)no2)nnc1C1CCNCC1.Cl.
What is the InChIKey of 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is PAARPRLOKOKDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S.ClH/c1-3-8-21-14(11-4-6-16-7-5-11)18-19-15(21)24-10-13-17-12(9-22-2)20-23-13;/h3,11,16H,1,4-10H2,2H3;1H.
What are the key properties of 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 386.91 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 154906531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).