1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane

C22H39N5S — CID 118757951

IUPAC1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane
SMILESC=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(CC(C)C)CC1
InChIInChI=1S/C22H39N5S/c1-4-11-27-21(20-9-14-26(15-10-20)18-19(2)3)23-24-22(27)28-17-16-25-12-7-5-6-8-13-25/h4,19-20H,1,5-18H2,2-3H3
InChIKeyKMESVKKAEWMHCO-UHFFFAOYSA-N
MW405.66 g/mol
LogP4.27
Rot. Bonds9

About 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane

1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane (PubChem CID 118757951) has the molecular formula C22H39N5S and a molecular weight of 405.66 g/mol. Its IUPAC name is 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane
PubChem CID118757951
Molecular FormulaC22H39N5S
Molecular Weight405.66 g/mol
Exact Mass405.29
IUPAC Name1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane
SMILESC=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(CC(C)C)CC1
InChIInChI=1S/C22H39N5S/c1-4-11-27-21(20-9-14-26(15-10-20)18-19(2)3)23-24-22(27)28-17-16-25-12-7-5-6-8-13-25/h4,19-20H,1,5-18H2,2-3H3
InChIKeyKMESVKKAEWMHCO-UHFFFAOYSA-N
XLogP4.27
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane?
The IUPAC name of 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane (CID 118757951) is 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane.
What is the SMILES notation for 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane?
The canonical SMILES for 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane is C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(CC(C)C)CC1.
What is the InChIKey of 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane?
The InChIKey is KMESVKKAEWMHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5S/c1-4-11-27-21(20-9-14-26(15-10-20)18-19(2)3)23-24-22(27)28-17-16-25-12-7-5-6-8-13-25/h4,19-20H,1,5-18H2,2-3H3.
What are the key properties of 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane?
1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane has a molecular weight of 405.66 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[1-(2-methylpropyl)piperidin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]azepane is sourced from PubChem (CID 118757951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).