1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone

C21H26N2O2 — CID 71942088

IUPAC1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H26N2O2/c24-20(12-17-11-14-7-8-15(17)10-14)23-9-3-4-16(13-23)21-22-18-5-1-2-6-19(18)25-21/h1-2,5-6,14-17H,3-4,7-13H2
InChIKeyRWJMHIAFKAHNLJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.36
Rot. Bonds3

About 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone (PubChem CID 71942088) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
PubChem CID71942088
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C21H26N2O2/c24-20(12-17-11-14-7-8-15(17)10-14)23-9-3-4-16(13-23)21-22-18-5-1-2-6-19(18)25-21/h1-2,5-6,14-17H,3-4,7-13H2
InChIKeyRWJMHIAFKAHNLJ-UHFFFAOYSA-N
XLogP4.36
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone with MolForge

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Related Compounds

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
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
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
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethanone
CID 91840708
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone
CID 38314468
1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 124758192
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55653118
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 87016586
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 55653094

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone (CID 71942088) is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone is O=C(CC1CC2CCC1C2)N1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
The InChIKey is RWJMHIAFKAHNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-20(12-17-11-14-7-8-15(17)10-14)23-9-3-4-16(13-23)21-22-18-5-1-2-6-19(18)25-21/h1-2,5-6,14-17H,3-4,7-13H2.
What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone?
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone is sourced from PubChem (CID 71942088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).