1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H30N4O2S — CID 3212510

IUPAC1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC1CCCO1
InChIInChI=1S/C18H30N4O2S/c1-3-6-16-19-20-18(22(16)12-15-8-5-10-24-15)25-13-17(23)21-9-4-7-14(2)11-21/h14-15H,3-13H2,1-2H3
InChIKeyPMTQKJMTDOPGHE-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.76
Rot. Bonds7

About 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3212510) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3212510
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC1CCCO1
InChIInChI=1S/C18H30N4O2S/c1-3-6-16-19-20-18(22(16)12-15-8-5-10-24-15)25-13-17(23)21-9-4-7-14(2)11-21/h14-15H,3-13H2,1-2H3
InChIKeyPMTQKJMTDOPGHE-UHFFFAOYSA-N
XLogP2.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3212510) is 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC1CCCO1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PMTQKJMTDOPGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-3-6-16-19-20-18(22(16)12-15-8-5-10-24-15)25-13-17(23)21-9-4-7-14(2)11-21/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 366.53 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3212510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).