2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile

C13H19N3S — CID 116967494

IUPAC2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile
SMILESCCC(C#N)c1nc(C2CCCN(C)C2)cs1
InChIInChI=1S/C13H19N3S/c1-3-10(7-14)13-15-12(9-17-13)11-5-4-6-16(2)8-11/h9-11H,3-6,8H2,1-2H3
InChIKeyKFPJVEACBJCBGN-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.97
Rot. Bonds3

About 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile

2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile (PubChem CID 116967494) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile
PubChem CID116967494
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile
SMILESCCC(C#N)c1nc(C2CCCN(C)C2)cs1
InChIInChI=1S/C13H19N3S/c1-3-10(7-14)13-15-12(9-17-13)11-5-4-6-16(2)8-11/h9-11H,3-6,8H2,1-2H3
InChIKeyKFPJVEACBJCBGN-UHFFFAOYSA-N
XLogP2.97
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile?
The IUPAC name of 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile (CID 116967494) is 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile.
What is the SMILES notation for 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile?
The canonical SMILES for 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile is CCC(C#N)c1nc(C2CCCN(C)C2)cs1.
What is the InChIKey of 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile?
The InChIKey is KFPJVEACBJCBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-10(7-14)13-15-12(9-17-13)11-5-4-6-16(2)8-11/h9-11H,3-6,8H2,1-2H3.
What are the key properties of 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile?
2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile has a molecular weight of 249.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]butanenitrile is sourced from PubChem (CID 116967494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).