6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one

C17H15ClN2O4 — CID 123798896

IUPAC6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one
SMILESO=c1ccc(Cl)c(OC2CCN(c3nc4ccccc4o3)CC2)o1
InChIInChI=1S/C17H15ClN2O4/c18-12-5-6-15(21)24-16(12)22-11-7-9-20(10-8-11)17-19-13-3-1-2-4-14(13)23-17/h1-6,11H,7-10H2
InChIKeyDAVGFHDXTKWRLL-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.48
Rot. Bonds3

About 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one

6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one (PubChem CID 123798896) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one.

Molecular Properties

Compound Name6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one
PubChem CID123798896
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one
SMILESO=c1ccc(Cl)c(OC2CCN(c3nc4ccccc4o3)CC2)o1
InChIInChI=1S/C17H15ClN2O4/c18-12-5-6-15(21)24-16(12)22-11-7-9-20(10-8-11)17-19-13-3-1-2-4-14(13)23-17/h1-6,11H,7-10H2
InChIKeyDAVGFHDXTKWRLL-UHFFFAOYSA-N
XLogP3.48
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-phenoxypiperidin-1-yl)-1,3-benzoxazole
CID 155569925
2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole
CID 71891792
2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-1,3-benzoxazole
CID 133406479
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
CID 121109546
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one?
The IUPAC name of 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one (CID 123798896) is 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one.
What is the SMILES notation for 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one?
The canonical SMILES for 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one is O=c1ccc(Cl)c(OC2CCN(c3nc4ccccc4o3)CC2)o1.
What is the InChIKey of 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one?
The InChIKey is DAVGFHDXTKWRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c18-12-5-6-15(21)24-16(12)22-11-7-9-20(10-8-11)17-19-13-3-1-2-4-14(13)23-17/h1-6,11H,7-10H2.
What are the key properties of 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one?
6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one has a molecular weight of 346.77 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]oxy-5-chloropyran-2-one is sourced from PubChem (CID 123798896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).