2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one

C21H17N3O4S — CID 72717114

IUPAC2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCCC(c2nnc(-c3ccsc3)o2)C1
InChIInChI=1S/C21H17N3O4S/c25-16-10-18(27-17-6-2-1-5-15(16)17)21(26)24-8-3-4-13(11-24)19-22-23-20(28-19)14-7-9-29-12-14/h1-2,5-7,9-10,12-13H,3-4,8,11H2
InChIKeyFJFMRKYIBSIWKI-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.92
Rot. Bonds3

About 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one

2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one (PubChem CID 72717114) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one
PubChem CID72717114
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCCC(c2nnc(-c3ccsc3)o2)C1
InChIInChI=1S/C21H17N3O4S/c25-16-10-18(27-17-6-2-1-5-15(16)17)21(26)24-8-3-4-13(11-24)19-22-23-20(28-19)14-7-9-29-12-14/h1-2,5-7,9-10,12-13H,3-4,8,11H2
InChIKeyFJFMRKYIBSIWKI-UHFFFAOYSA-N
XLogP3.92
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one (CID 72717114) is 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCCC(c2nnc(-c3ccsc3)o2)C1.
What is the InChIKey of 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one?
The InChIKey is FJFMRKYIBSIWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-16-10-18(27-17-6-2-1-5-15(16)17)21(26)24-8-3-4-13(11-24)19-22-23-20(28-19)14-7-9-29-12-14/h1-2,5-7,9-10,12-13H,3-4,8,11H2.
What are the key properties of 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one?
2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one has a molecular weight of 407.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 72717114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).