[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

C21H28N2O4 — CID 23777631

IUPAC[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESC=CC[C@]1(C(=O)N2CCCCC2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C21H28N2O4/c1-2-11-21(20(25)23-12-4-3-5-13-23)16-27-19(22-21)17-7-9-18(10-8-17)26-15-6-14-24/h2,7-10,24H,1,3-6,11-16H2/t21-/m1/s1
InChIKeyMUMNTTTZQPOXCV-OAQYLSRUSA-N
MW372.47 g/mol
LogP2.55
Rot. Bonds8

About [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 23777631) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
PubChem CID23777631
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
SMILESC=CC[C@]1(C(=O)N2CCCCC2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C21H28N2O4/c1-2-11-21(20(25)23-12-4-3-5-13-23)16-27-19(22-21)17-7-9-18(10-8-17)26-15-6-14-24/h2,7-10,24H,1,3-6,11-16H2/t21-/m1/s1
InChIKeyMUMNTTTZQPOXCV-OAQYLSRUSA-N
XLogP2.55
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 23975327
(4R)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23975343
[(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
(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947075
(4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748784
[(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23919638
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
[2-[4-(azepane-1-carbonyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(iminoazaniumylideneamino)phenyl]methyl]-5H-1,3-oxazol-5-yl]phenyl]imino-iminoazanium
CID 91275733
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975684
4,4-dimethyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-5H-1,3-oxazole
CID 11702447
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N,5-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947268
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

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (CID 23777631) is [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is C=CC[C@]1(C(=O)N2CCCCC2)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is MUMNTTTZQPOXCV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-11-21(20(25)23-12-4-3-5-13-23)16-27-19(22-21)17-7-9-18(10-8-17)26-15-6-14-24/h2,7-10,24H,1,3-6,11-16H2/t21-/m1/s1.
What are the key properties of [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?
[(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 372.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23777631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).