3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one

C24H26N2O5 — CID 170506177

IUPAC3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
SMILESCc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C24H26N2O5/c1-15-13-20(16-8-11-29-12-9-16)31-24(28)21(15)23(27)26-10-4-5-17(14-26)22-25-18-6-2-3-7-19(18)30-22/h2-3,6-7,13,16-17H,4-5,8-12,14H2,1H3
InChIKeyHVPQLJPSFNFKDT-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.00
Rot. Bonds3

About 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one

3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one (PubChem CID 170506177) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
PubChem CID170506177
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
SMILESCc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C24H26N2O5/c1-15-13-20(16-8-11-29-12-9-16)31-24(28)21(15)23(27)26-10-4-5-17(14-26)22-25-18-6-2-3-7-19(18)30-22/h2-3,6-7,13,16-17H,4-5,8-12,14H2,1H3
InChIKeyHVPQLJPSFNFKDT-UHFFFAOYSA-N
XLogP4.00
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone
CID 87016631
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
3-(3-aminopiperidine-1-carbonyl)-6-cyclobutyl-4-methylpyran-2-one;hydrochloride
CID 171710974
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115
3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 99937856
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)methanone
CID 146080671
5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 77092250
1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38316652
1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 126808828
4-methyl-6-(oxan-4-yl)-3-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyran-2-one
CID 170511443

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one (CID 170506177) is 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one is Cc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The InChIKey is HVPQLJPSFNFKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15-13-20(16-8-11-29-12-9-16)31-24(28)21(15)23(27)26-10-4-5-17(14-26)22-25-18-6-2-3-7-19(18)30-22/h2-3,6-7,13,16-17H,4-5,8-12,14H2,1H3.
What are the key properties of 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one has a molecular weight of 422.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one is sourced from PubChem (CID 170506177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).