7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one

C20H21N3OS — CID 24951316

IUPAC7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C20H21N3OS/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2
InChIKeyPVCCIDZCPLBVCC-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.98
Rot. Bonds9

About 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one

7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one (PubChem CID 24951316) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one
PubChem CID24951316
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C20H21N3OS/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2
InChIKeyPVCCIDZCPLBVCC-UHFFFAOYSA-N
XLogP4.98
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.98
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 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one (CID 24951316) is 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1.
What is the InChIKey of 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one?
The InChIKey is PVCCIDZCPLBVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2.
What are the key properties of 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one?
7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one has a molecular weight of 351.48 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)heptan-1-one is sourced from PubChem (CID 24951316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).