[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

C22H22N2O2 — CID 95169474

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O2/c25-22(18-14-17(18)15-6-2-1-3-7-15)24-12-10-16(11-13-24)21-23-19-8-4-5-9-20(19)26-21/h1-9,16-18H,10-14H2/t17-,18+/m1/s1
InChIKeyRRNREZBBGITYMO-MSOLQXFVSA-N
MW346.43 g/mol
LogP4.34
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (PubChem CID 95169474) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
PubChem CID95169474
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O2/c25-22(18-14-17(18)15-6-2-1-3-7-15)24-12-10-16(11-13-24)21-23-19-8-4-5-9-20(19)26-21/h1-9,16-18H,10-14H2/t17-,18+/m1/s1
InChIKeyRRNREZBBGITYMO-MSOLQXFVSA-N
XLogP4.34
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291844
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-(7-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 99788818
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241050
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-ethylpiperidin-2-yl)methanone
CID 75405318
N-(1-adamantyl)-4-(1,3-benzoxazol-2-yl)piperidine-1-carboxamide
CID 44753677
4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 1430254
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (CID 95169474) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is RRNREZBBGITYMO-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22(18-14-17(18)15-6-2-1-3-7-15)24-12-10-16(11-13-24)21-23-19-8-4-5-9-20(19)26-21/h1-9,16-18H,10-14H2/t17-,18+/m1/s1.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 346.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 95169474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).