4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile

C18H20N4O2 — CID 95734419

IUPAC4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1nc([C@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)no1
InChIInChI=1S/C18H20N4O2/c1-13-20-18(21-24-13)16-3-2-10-22(12-16)17(23)9-8-14-4-6-15(11-19)7-5-14/h4-7,16H,2-3,8-10,12H2,1H3/t16-/m0/s1
InChIKeyYMYVGOMTVOUSLJ-INIZCTEOSA-N
MW324.38 g/mol
LogP2.59
Rot. Bonds4

About 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 95734419) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID95734419
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1nc([C@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)no1
InChIInChI=1S/C18H20N4O2/c1-13-20-18(21-24-13)16-3-2-10-22(12-16)17(23)9-8-14-4-6-15(11-19)7-5-14/h4-7,16H,2-3,8-10,12H2,1H3/t16-/m0/s1
InChIKeyYMYVGOMTVOUSLJ-INIZCTEOSA-N
XLogP2.59
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 95734417
2-hydroxy-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 110269368
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 95769931
1-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 95734338
(5-bromofuran-2-yl)-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734556
3-(4-ethylphenyl)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one
CID 97344976
1-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95734342
(3S)-N-[(4-cyanophenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 94801015
4-[3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 35166428
1-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]ethanone
CID 95734457
3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 86286497
2-(3-methylindol-1-yl)-1-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 95734212

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile (CID 95734419) is 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile is Cc1nc([C@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)no1.
What is the InChIKey of 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is YMYVGOMTVOUSLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-13-20-18(21-24-13)16-3-2-10-22(12-16)17(23)9-8-14-4-6-15(11-19)7-5-14/h4-7,16H,2-3,8-10,12H2,1H3/t16-/m0/s1.
What are the key properties of 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 95734419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).