[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone

C21H21FN2O3 — CID 25301482

IUPAC[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2oc(-c3cccc(F)c3)nc2c1)N1CCCC[C@H]1CCO
InChIInChI=1S/C21H21FN2O3/c22-16-5-3-4-14(12-16)20-23-18-13-15(7-8-19(18)27-20)21(26)24-10-2-1-6-17(24)9-11-25/h3-5,7-8,12-13,17,25H,1-2,6,9-11H2/t17-/m0/s1
InChIKeyRJEZUKWYPDCPMZ-KRWDZBQOSA-N
MW368.41 g/mol
LogP4.01
Rot. Bonds4

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

[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 25301482) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID25301482
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2oc(-c3cccc(F)c3)nc2c1)N1CCCC[C@H]1CCO
InChIInChI=1S/C21H21FN2O3/c22-16-5-3-4-14(12-16)20-23-18-13-15(7-8-19(18)27-20)21(26)24-10-2-1-6-17(24)9-11-25/h3-5,7-8,12-13,17,25H,1-2,6,9-11H2/t17-/m0/s1
InChIKeyRJEZUKWYPDCPMZ-KRWDZBQOSA-N
XLogP4.01
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
CID 97276709
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone
CID 162432682
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
3H-benzimidazol-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 43421691
(6-fluoro-2-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 113323326
[2-(2-hydroxyethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 60742117
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 110886981

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 25301482) is [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone is O=C(c1ccc2oc(-c3cccc(F)c3)nc2c1)N1CCCC[C@H]1CCO.
What is the InChIKey of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is RJEZUKWYPDCPMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-16-5-3-4-14(12-16)20-23-18-13-15(7-8-19(18)27-20)21(26)24-10-2-1-6-17(24)9-11-25/h3-5,7-8,12-13,17,25H,1-2,6,9-11H2/t17-/m0/s1.
What are the key properties of [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone?
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 368.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 25301482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).