1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C23H24N2O4S — CID 91815770

IUPAC1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3cccnc3OC3CCSC3)CC2)Oc2ccccc21
InChIInChI=1S/C23H24N2O4S/c26-19-14-23(29-20-6-2-1-4-17(19)20)8-11-25(12-9-23)22(27)18-5-3-10-24-21(18)28-16-7-13-30-15-16/h1-6,10,16H,7-9,11-15H2
InChIKeyYSQNXHHNNCVPAS-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.61
Rot. Bonds3

About 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 91815770) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID91815770
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3cccnc3OC3CCSC3)CC2)Oc2ccccc21
InChIInChI=1S/C23H24N2O4S/c26-19-14-23(29-20-6-2-1-4-17(19)20)8-11-25(12-9-23)22(27)18-5-3-10-24-21(18)28-16-7-13-30-15-16/h1-6,10,16H,7-9,11-15H2
InChIKeyYSQNXHHNNCVPAS-UHFFFAOYSA-N
XLogP3.61
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 91815770) is 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3cccnc3OC3CCSC3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YSQNXHHNNCVPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c26-19-14-23(29-20-6-2-1-4-17(19)20)8-11-25(12-9-23)22(27)18-5-3-10-24-21(18)28-16-7-13-30-15-16/h1-6,10,16H,7-9,11-15H2.
What are the key properties of 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 424.52 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 91815770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).