1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H32N4O2S — CID 3212517

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CCCOC
InChIInChI=1S/C18H32N4O2S/c1-5-8-16-19-20-18(21(16)11-7-12-24-4)25-13-17(23)22-14(2)9-6-10-15(22)3/h14-15H,5-13H2,1-4H3
InChIKeyBRALNMLRUUSOBD-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.15
Rot. Bonds9

About 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3212517) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3212517
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CCCOC
InChIInChI=1S/C18H32N4O2S/c1-5-8-16-19-20-18(21(16)11-7-12-24-4)25-13-17(23)22-14(2)9-6-10-15(22)3/h14-15H,5-13H2,1-4H3
InChIKeyBRALNMLRUUSOBD-UHFFFAOYSA-N
XLogP3.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3212517) is 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCc1nnc(SCC(=O)N2C(C)CCCC2C)n1CCCOC.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BRALNMLRUUSOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-5-8-16-19-20-18(21(16)11-7-12-24-4)25-13-17(23)22-14(2)9-6-10-15(22)3/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 368.55 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3212517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).