[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C21H22N2O2 — CID 51923600

IUPAC[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C21H22N2O2/c1-14-10-15(2)13-23(12-14)21(24)17-8-9-19-18(11-17)20(25-22-19)16-6-4-3-5-7-16/h3-9,11,14-15H,10,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyXDUXWZWVCSZXDO-GJZGRUSLSA-N
MW334.42 g/mol
LogP4.61
Rot. Bonds2

About [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 51923600) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID51923600
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C21H22N2O2/c1-14-10-15(2)13-23(12-14)21(24)17-8-9-19-18(11-17)20(25-22-19)16-6-4-3-5-7-16/h3-9,11,14-15H,10,12-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyXDUXWZWVCSZXDO-GJZGRUSLSA-N
XLogP4.61
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone with MolForge

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Related Compounds

azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187438
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 121153510
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 75495914
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 51923600) is [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is C[C@H]1C[C@H](C)CN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C1.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is XDUXWZWVCSZXDO-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-10-15(2)13-23(12-14)21(24)17-8-9-19-18(11-17)20(25-22-19)16-6-4-3-5-7-16/h3-9,11,14-15H,10,12-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 51923600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).