[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone

C23H26N2O2 — CID 25384156

IUPAC[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
SMILESCc1ccccc1[C@@H]1CCCN(C(=O)c2ccc3oc(C(C)C)nc3c2)C1
InChIInChI=1S/C23H26N2O2/c1-15(2)22-24-20-13-17(10-11-21(20)27-22)23(26)25-12-6-8-18(14-25)19-9-5-4-7-16(19)3/h4-5,7,9-11,13,15,18H,6,8,12,14H2,1-3H3/t18-/m1/s1
InChIKeyORSIAWPECIZKET-GOSISDBHSA-N
MW362.47 g/mol
LogP5.28
Rot. Bonds3

About [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone

[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone (PubChem CID 25384156) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
PubChem CID25384156
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
SMILESCc1ccccc1[C@@H]1CCCN(C(=O)c2ccc3oc(C(C)C)nc3c2)C1
InChIInChI=1S/C23H26N2O2/c1-15(2)22-24-20-13-17(10-11-21(20)27-22)23(26)25-12-6-8-18(14-25)19-9-5-4-7-16(19)3/h4-5,7,9-11,13,15,18H,6,8,12,14H2,1-3H3/t18-/m1/s1
InChIKeyORSIAWPECIZKET-GOSISDBHSA-N
XLogP5.28
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone with MolForge

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Related Compounds

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 25479683
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 97270049
6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70723396
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 125167211
(2-methyl-1-benzofuran-5-yl)-[3-(6-phenyl-2-pyridinyl)piperidin-1-yl]methanone
CID 110089978
[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 97139854
3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70763427
methyl (2R)-1-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 25296398
[3-(5-amino-3-pyridinyl)phenyl]-[3-(2-methylphenyl)piperidin-1-yl]methanone
CID 119073506
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95897770
[3-(5-amino-3-pyridinyl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 126451314
4-methyl-1-[(3R)-3-(2-methylphenyl)piperidin-1-yl]pentan-1-one
CID 28769074

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone (CID 25384156) is [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone is Cc1ccccc1[C@@H]1CCCN(C(=O)c2ccc3oc(C(C)C)nc3c2)C1.
What is the InChIKey of [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The InChIKey is ORSIAWPECIZKET-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-15(2)22-24-20-13-17(10-11-21(20)27-22)23(26)25-12-6-8-18(14-25)19-9-5-4-7-16(19)3/h4-5,7,9-11,13,15,18H,6,8,12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone has a molecular weight of 362.47 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone is sourced from PubChem (CID 25384156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).