(5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole

C22H27N3O2 — CID 10861460

IUPAC(5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
SMILESCC[C@@]1(c2ccccc2)ON=C(c2ccccc2)N1N1CCC[C@H]1COC
InChIInChI=1S/C22H27N3O2/c1-3-22(19-13-8-5-9-14-19)25(24-16-10-15-20(24)17-26-2)21(23-27-22)18-11-6-4-7-12-18/h4-9,11-14,20H,3,10,15-17H2,1-2H3/t20-,22-/m0/s1
InChIKeyKEJZWEDUHWLHGD-UNMCSNQZSA-N
MW365.48 g/mol
LogP3.97
Rot. Bonds6

About (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole

(5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole (PubChem CID 10861460) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
PubChem CID10861460
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
SMILESCC[C@@]1(c2ccccc2)ON=C(c2ccccc2)N1N1CCC[C@H]1COC
InChIInChI=1S/C22H27N3O2/c1-3-22(19-13-8-5-9-14-19)25(24-16-10-15-20(24)17-26-2)21(23-27-22)18-11-6-4-7-12-18/h4-9,11-14,20H,3,10,15-17H2,1-2H3/t20-,22-/m0/s1
InChIKeyKEJZWEDUHWLHGD-UNMCSNQZSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-Dimethyl-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazole
CID 7113042
(5R)-3-(4-fluorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988971
3-(4-fluorophenyl)-6,6-dimethyl-4-phenylmethoxy-5H-1,2,4-oxadiazine
CID 174888085
5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503561
4-tert-butyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 15257616
3,7a-Diphenyl-5,6-dihydro[1,3]oxazolo[3,2-d][1,2,4]oxadiazole
CID 139193598
(5S)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 11002758
(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 11111859
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988970
(5R)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988973
(5R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988974
(5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988975

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
The IUPAC name of (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole (CID 10861460) is (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole.
What is the SMILES notation for (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
The canonical SMILES for (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole is CC[C@@]1(c2ccccc2)ON=C(c2ccccc2)N1N1CCC[C@H]1COC.
What is the InChIKey of (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
The InChIKey is KEJZWEDUHWLHGD-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-22(19-13-8-5-9-14-19)25(24-16-10-15-20(24)17-26-2)21(23-27-22)18-11-6-4-7-12-18/h4-9,11-14,20H,3,10,15-17H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
(5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole has a molecular weight of 365.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole is sourced from PubChem (CID 10861460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).