[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C22H22N2O4 — CID 18142951

IUPAC[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O4/c25-22(16-5-6-19-20(13-16)27-12-11-26-19)15-7-9-24(10-8-15)14-21-23-17-3-1-2-4-18(17)28-21/h1-6,13,15H,7-12,14H2
InChIKeyJBRFCANOLKGJAG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.69
Rot. Bonds4

About [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 18142951) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID18142951
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O4/c25-22(16-5-6-19-20(13-16)27-12-11-26-19)15-7-9-24(10-8-15)14-21-23-17-3-1-2-4-18(17)28-21/h1-6,13,15H,7-12,14H2
InChIKeyJBRFCANOLKGJAG-UHFFFAOYSA-N
XLogP3.69
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 18142951) is [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2nc3ccccc3o2)CC1.
What is the InChIKey of [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is JBRFCANOLKGJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-22(16-5-6-19-20(13-16)27-12-11-26-19)15-7-9-24(10-8-15)14-21-23-17-3-1-2-4-18(17)28-21/h1-6,13,15H,7-12,14H2.
What are the key properties of [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 18142951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).