3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole

C12H17N3OS — CID 11161067

IUPAC3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCCC#CCOc1nsc(N2CCCCC2)n1
InChIInChI=1S/C12H17N3OS/c1-2-3-7-10-16-11-13-12(17-14-11)15-8-5-4-6-9-15/h2,4-6,8-10H2,1H3
InChIKeyWDTNXSMJLBOWBG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.32
Rot. Bonds3

About 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole

3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole (PubChem CID 11161067) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
PubChem CID11161067
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCCC#CCOc1nsc(N2CCCCC2)n1
InChIInChI=1S/C12H17N3OS/c1-2-3-7-10-16-11-13-12(17-14-11)15-8-5-4-6-9-15/h2,4-6,8-10H2,1H3
InChIKeyWDTNXSMJLBOWBG-UHFFFAOYSA-N
XLogP2.32
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole (CID 11161067) is 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole is CCC#CCOc1nsc(N2CCCCC2)n1.
What is the InChIKey of 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
The InChIKey is WDTNXSMJLBOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-2-3-7-10-16-11-13-12(17-14-11)15-8-5-4-6-9-15/h2,4-6,8-10H2,1H3.
What are the key properties of 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole has a molecular weight of 251.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 11161067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).