[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

C31H34N2O4 — CID 23919638

IUPAC[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C31H34N2O4/c34-21-10-22-36-27-17-15-26(16-18-27)29-32-31(23-24-11-4-1-5-12-24,30(35)33-19-8-3-9-20-33)28(37-29)25-13-6-2-7-14-25/h1-2,4-7,11-18,28,34H,3,8-10,19-23H2/t28-,31-/m0/s1
InChIKeyLOOZCASRFRGQBE-IZEXYCQBSA-N
MW498.62 g/mol
LogP4.96
Rot. Bonds9

About [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 23919638) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
PubChem CID23919638
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C31H34N2O4/c34-21-10-22-36-27-17-15-26(16-18-27)29-32-31(23-24-11-4-1-5-12-24,30(35)33-19-8-3-9-20-33)28(37-29)25-13-6-2-7-14-25/h1-2,4-7,11-18,28,34H,3,8-10,19-23H2/t28-,31-/m0/s1
InChIKeyLOOZCASRFRGQBE-IZEXYCQBSA-N
XLogP4.96
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 23891427
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23834909
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23778373
[(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23919564
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23863215
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23891298
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806957
(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23748206
[(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 23778400
(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
CID 23919434
[(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23975529
(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23778210

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (CID 23919638) is [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is LOOZCASRFRGQBE-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H34N2O4/c34-21-10-22-36-27-17-15-26(16-18-27)29-32-31(23-24-11-4-1-5-12-24,30(35)33-19-8-3-9-20-33)28(37-29)25-13-6-2-7-14-25/h1-2,4-7,11-18,28,34H,3,8-10,19-23H2/t28-,31-/m0/s1.
What are the key properties of [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 498.62 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23919638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).