1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone

C23H33N3OS — CID 20729335

IUPAC1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCCCCCCCCN1CCC(c2nnc(-c3ccc(C(C)=O)cc3)s2)CC1
InChIInChI=1S/C23H33N3OS/c1-3-4-5-6-7-8-15-26-16-13-21(14-17-26)23-25-24-22(28-23)20-11-9-19(10-12-20)18(2)27/h9-12,21H,3-8,13-17H2,1-2H3
InChIKeyVCVROXYXOYQXAH-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.95
Rot. Bonds10

About 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone

1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone (PubChem CID 20729335) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
PubChem CID20729335
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
SMILESCCCCCCCCN1CCC(c2nnc(-c3ccc(C(C)=O)cc3)s2)CC1
InChIInChI=1S/C23H33N3OS/c1-3-4-5-6-7-8-15-26-16-13-21(14-17-26)23-25-24-22(28-23)20-11-9-19(10-12-20)18(2)27/h9-12,21H,3-8,13-17H2,1-2H3
InChIKeyVCVROXYXOYQXAH-UHFFFAOYSA-N
XLogP5.95
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone (CID 20729335) is 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone is CCCCCCCCN1CCC(c2nnc(-c3ccc(C(C)=O)cc3)s2)CC1.
What is the InChIKey of 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
The InChIKey is VCVROXYXOYQXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-3-4-5-6-7-8-15-26-16-13-21(14-17-26)23-25-24-22(28-23)20-11-9-19(10-12-20)18(2)27/h9-12,21H,3-8,13-17H2,1-2H3.
What are the key properties of 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone?
1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone has a molecular weight of 399.60 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1-octylpiperidin-4-yl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone is sourced from PubChem (CID 20729335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).