5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile

C13H16N4OS — CID 75517205

IUPAC5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile
SMILESCC(C)(C)Cc1nnc(NCc2cc(C#N)cs2)o1
InChIInChI=1S/C13H16N4OS/c1-13(2,3)5-11-16-17-12(18-11)15-7-10-4-9(6-14)8-19-10/h4,8H,5,7H2,1-3H3,(H,15,17)
InChIKeyCXNXPSXIXGNQHV-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.20
Rot. Bonds4

About 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile

5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile (PubChem CID 75517205) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile
PubChem CID75517205
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile
SMILESCC(C)(C)Cc1nnc(NCc2cc(C#N)cs2)o1
InChIInChI=1S/C13H16N4OS/c1-13(2,3)5-11-16-17-12(18-11)15-7-10-4-9(6-14)8-19-10/h4,8H,5,7H2,1-3H3,(H,15,17)
InChIKeyCXNXPSXIXGNQHV-UHFFFAOYSA-N
XLogP3.20
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile (CID 75517205) is 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile is CC(C)(C)Cc1nnc(NCc2cc(C#N)cs2)o1.
What is the InChIKey of 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile?
The InChIKey is CXNXPSXIXGNQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-13(2,3)5-11-16-17-12(18-11)15-7-10-4-9(6-14)8-19-10/h4,8H,5,7H2,1-3H3,(H,15,17).
What are the key properties of 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile?
5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile has a molecular weight of 276.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 75517205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).