[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone

C23H26N2O3 — CID 25380800

IUPAC[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
SMILESO=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCC[C@H]1CO
InChIInChI=1S/C23H26N2O3/c26-16-19-10-4-5-14-25(19)23(27)18-12-13-21-20(15-18)24-22(28-21)11-6-9-17-7-2-1-3-8-17/h1-3,7-8,12-13,15,19,26H,4-6,9-11,14,16H2/t19-/m0/s1
InChIKeyJQCSQSNXHWKXFX-IBGZPJMESA-N
MW378.47 g/mol
LogP3.99
Rot. Bonds6

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

[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone (PubChem CID 25380800) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
PubChem CID25380800
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
SMILESO=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCC[C@H]1CO
InChIInChI=1S/C23H26N2O3/c26-16-19-10-4-5-14-25(19)23(27)18-12-13-21-20(15-18)24-22(28-21)11-6-9-17-7-2-1-3-8-17/h1-3,7-8,12-13,15,19,26H,4-6,9-11,14,16H2/t19-/m0/s1
InChIKeyJQCSQSNXHWKXFX-IBGZPJMESA-N
XLogP3.99
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 24794237
[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45208890
[(3S)-3-(3-hydroxypropyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 42245869
ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate
CID 25458451
N-[2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]ethyl]acetamide
CID 24817041
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 24816683
N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 45229950
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974
[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methanone
CID 45226885
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42380482
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 25301482

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone (CID 25380800) is [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone is O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCC[C@H]1CO.
What is the InChIKey of [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone?
The InChIKey is JQCSQSNXHWKXFX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2O3/c26-16-19-10-4-5-14-25(19)23(27)18-12-13-21-20(15-18)24-22(28-21)11-6-9-17-7-2-1-3-8-17/h1-3,7-8,12-13,15,19,26H,4-6,9-11,14,16H2/t19-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone?
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone has a molecular weight of 378.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone is sourced from PubChem (CID 25380800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).