2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole

C21H24N2O2 — CID 95786176

IUPAC2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCOc1cccc([C@H](C)N2CCC[C@H](c3nc4ccccc4o3)C2)c1
InChIInChI=1S/C21H24N2O2/c1-15(16-7-5-9-18(13-16)24-2)23-12-6-8-17(14-23)21-22-19-10-3-4-11-20(19)25-21/h3-5,7,9-11,13,15,17H,6,8,12,14H2,1-2H3/t15-,17-/m0/s1
InChIKeyZUJHOXBTSAZDJK-RDJZCZTQSA-N
MW336.44 g/mol
LogP4.78
Rot. Bonds4

About 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole

2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole (PubChem CID 95786176) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
PubChem CID95786176
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCOc1cccc([C@H](C)N2CCC[C@H](c3nc4ccccc4o3)C2)c1
InChIInChI=1S/C21H24N2O2/c1-15(16-7-5-9-18(13-16)24-2)23-12-6-8-17(14-23)21-22-19-10-3-4-11-20(19)25-21/h3-5,7,9-11,13,15,17H,6,8,12,14H2,1-2H3/t15-,17-/m0/s1
InChIKeyZUJHOXBTSAZDJK-RDJZCZTQSA-N
XLogP4.78
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-1-[(1R)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
CID 95786177
2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
CID 55989238
(2S)-2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-phenylacetamide
CID 94110566
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 86984007
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46402844
(2R)-2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95592437
(2R)-2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)propanamide
CID 31987220
3-(1,3-benzoxazol-2-yl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 75131700
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methylphenyl)propanamide
CID 46444293
N-[1-[1-(3-methoxyphenyl)ethyl]piperidin-3-yl]methanesulfonamide
CID 71866104
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46402789

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole (CID 95786176) is 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole is COc1cccc([C@H](C)N2CCC[C@H](c3nc4ccccc4o3)C2)c1.
What is the InChIKey of 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is ZUJHOXBTSAZDJK-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(16-7-5-9-18(13-16)24-2)23-12-6-8-17(14-23)21-22-19-10-3-4-11-20(19)25-21/h3-5,7,9-11,13,15,17H,6,8,12,14H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 336.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 95786176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).