3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile

C11H15N3O2S — CID 106525888

IUPAC3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(C2CSCCO2)no1
InChIInChI=1S/C11H15N3O2S/c1-8(2-3-12)6-10-13-11(14-16-10)9-7-17-5-4-15-9/h8-9H,2,4-7H2,1H3
InChIKeyJQFVNSHERWJQDM-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.97
Rot. Bonds4

About 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile

3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106525888) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106525888
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(C2CSCCO2)no1
InChIInChI=1S/C11H15N3O2S/c1-8(2-3-12)6-10-13-11(14-16-10)9-7-17-5-4-15-9/h8-9H,2,4-7H2,1H3
InChIKeyJQFVNSHERWJQDM-UHFFFAOYSA-N
XLogP1.97
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 79970418
1-cyclopropyl-N-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79968588
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79970410
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106602360
3-methyl-4-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524922
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502
4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525786
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 79965718
3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526632

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106525888) is 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile is CC(CC#N)Cc1nc(C2CSCCO2)no1.
What is the InChIKey of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is JQFVNSHERWJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8(2-3-12)6-10-13-11(14-16-10)9-7-17-5-4-15-9/h8-9H,2,4-7H2,1H3.
What are the key properties of 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 253.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106525888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).