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

C26H35N3O2 — CID 100988998

IUPAC(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@@]1(CC)c1ccccc1
InChIInChI=1S/C26H35N3O2/c1-5-25(6-2,30-4)23-19-14-20-28(23)29-24(21-15-10-8-11-16-21)27-31-26(29,7-3)22-17-12-9-13-18-22/h8-13,15-18,23H,5-7,14,19-20H2,1-4H3/t23-,26-/m0/s1
InChIKeyHIKQFGIHUOQTRM-OZXSUGGESA-N
MW421.59 g/mol
LogP5.53
Rot. Bonds8

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

(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole (PubChem CID 100988998) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
PubChem CID100988998
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
SMILESCCC(CC)(OC)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@@]1(CC)c1ccccc1
InChIInChI=1S/C26H35N3O2/c1-5-25(6-2,30-4)23-19-14-20-28(23)29-24(21-15-10-8-11-16-21)27-31-26(29,7-3)22-17-12-9-13-18-22/h8-13,15-18,23H,5-7,14,19-20H2,1-4H3/t23-,26-/m0/s1
InChIKeyHIKQFGIHUOQTRM-OZXSUGGESA-N
XLogP5.53
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.53
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
(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
(5S)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988984
(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988985
(5S)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988986
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988987

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
The IUPAC name of (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole (CID 100988998) is (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole.
What is the SMILES notation for (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
The canonical SMILES for (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole is CCC(CC)(OC)[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@@]1(CC)c1ccccc1.
What is the InChIKey of (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
The InChIKey is HIKQFGIHUOQTRM-OZXSUGGESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-25(6-2,30-4)23-19-14-20-28(23)29-24(21-15-10-8-11-16-21)27-31-26(29,7-3)22-17-12-9-13-18-22/h8-13,15-18,23H,5-7,14,19-20H2,1-4H3/t23-,26-/m0/s1.
What are the key properties of (5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole?
(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole has a molecular weight of 421.59 g/mol, XLogP of 5.53, 8 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-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole is sourced from PubChem (CID 100988998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).