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

C13H19N3S — CID 116968995

IUPAC4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile
SMILESCN1CCC(c2csc(CCCC#N)n2)CC1
InChIInChI=1S/C13H19N3S/c1-16-8-5-11(6-9-16)12-10-17-13(15-12)4-2-3-7-14/h10-11H,2-6,8-9H2,1H3
InChIKeyKKAYJDROUKRZMF-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.80
Rot. Bonds4

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

4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile (PubChem CID 116968995) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile
PubChem CID116968995
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile
SMILESCN1CCC(c2csc(CCCC#N)n2)CC1
InChIInChI=1S/C13H19N3S/c1-16-8-5-11(6-9-16)12-10-17-13(15-12)4-2-3-7-14/h10-11H,2-6,8-9H2,1H3
InChIKeyKKAYJDROUKRZMF-UHFFFAOYSA-N
XLogP2.80
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile?
The IUPAC name of 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile (CID 116968995) is 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile.
What is the SMILES notation for 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile?
The canonical SMILES for 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile is CN1CCC(c2csc(CCCC#N)n2)CC1.
What is the InChIKey of 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile?
The InChIKey is KKAYJDROUKRZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-16-8-5-11(6-9-16)12-10-17-13(15-12)4-2-3-7-14/h10-11H,2-6,8-9H2,1H3.
What are the key properties of 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile?
4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile has a molecular weight of 249.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]butanenitrile is sourced from PubChem (CID 116968995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).