5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

C27H29N3O4 — CID 166736957

IUPAC5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3ccccc3CCC3CC(=O)N(CCO)C3)o2)cc1C#N
InChIInChI=1S/C27H29N3O4/c1-18(2)33-24-10-9-21(14-22(24)15-28)27-29-16-25(34-27)23-6-4-3-5-20(23)8-7-19-13-26(32)30(17-19)11-12-31/h3-6,9-10,14,16,18-19,31H,7-8,11-13,17H2,1-2H3
InChIKeyJLDQHACFGCUFSX-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.44
Rot. Bonds9

About 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 166736957) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID166736957
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3ccccc3CCC3CC(=O)N(CCO)C3)o2)cc1C#N
InChIInChI=1S/C27H29N3O4/c1-18(2)33-24-10-9-21(14-22(24)15-28)27-29-16-25(34-27)23-6-4-3-5-20(23)8-7-19-13-26(32)30(17-19)11-12-31/h3-6,9-10,14,16,18-19,31H,7-8,11-13,17H2,1-2H3
InChIKeyJLDQHACFGCUFSX-UHFFFAOYSA-N
XLogP4.44
TPSA99.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 138703218
5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 145445598
3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
CID 145445673
5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52939528
5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284625
2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
CID 158839988
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 77472225
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-hydroxyethyl)carbamate
CID 67320331
2-[(3aS,8bR)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
CID 145445696
ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
CID 138703316

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 166736957) is 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3ccccc3CCC3CC(=O)N(CCO)C3)o2)cc1C#N.
What is the InChIKey of 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is JLDQHACFGCUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18(2)33-24-10-9-21(14-22(24)15-28)27-29-16-25(34-27)23-6-4-3-5-20(23)8-7-19-13-26(32)30(17-19)11-12-31/h3-6,9-10,14,16,18-19,31H,7-8,11-13,17H2,1-2H3.
What are the key properties of 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 459.55 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 166736957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).