2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C21H27N3O4 — CID 87016586

IUPAC2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCCC(c2nc3ccccc3o2)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27N3O4/c25-19(24-10-7-21(8-11-24)26-12-13-27-21)15-23-9-3-4-16(14-23)20-22-17-5-1-2-6-18(17)28-20/h1-2,5-6,16H,3-4,7-15H2
InChIKeyLUYLHGFFOXLTGF-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.37
Rot. Bonds3

About 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 87016586) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID87016586
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCCC(c2nc3ccccc3o2)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27N3O4/c25-19(24-10-7-21(8-11-24)26-12-13-27-21)15-23-9-3-4-16(14-23)20-22-17-5-1-2-6-18(17)28-20/h1-2,5-6,16H,3-4,7-15H2
InChIKeyLUYLHGFFOXLTGF-UHFFFAOYSA-N
XLogP2.37
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]acetyl]piperazin-2-one
CID 37079341
2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 31986183
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 71882065
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide
CID 31988858
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
CID 99793584
1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 126808828
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 55680271
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethanone
CID 91840708

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 87016586) is 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is O=C(CN1CCCC(c2nc3ccccc3o2)C1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is LUYLHGFFOXLTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-19(24-10-7-21(8-11-24)26-12-13-27-21)15-23-9-3-4-16(14-23)20-22-17-5-1-2-6-18(17)28-20/h1-2,5-6,16H,3-4,7-15H2.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 385.46 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 87016586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).