4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile

C20H22N4OS — CID 118633144

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC(C)(O)C#Cc1sc(N2CCC(N)CC2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C20H22N4OS/c1-20(2,25)10-7-17-18(15-5-3-14(13-21)4-6-15)23-19(26-17)24-11-8-16(22)9-12-24/h3-6,16,25H,8-9,11-12,22H2,1-2H3
InChIKeyOCFMGYAQRZHSCZ-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.73
Rot. Bonds2

About 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 118633144) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID118633144
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC(C)(O)C#Cc1sc(N2CCC(N)CC2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C20H22N4OS/c1-20(2,25)10-7-17-18(15-5-3-14(13-21)4-6-15)23-19(26-17)24-11-8-16(22)9-12-24/h3-6,16,25H,8-9,11-12,22H2,1-2H3
InChIKeyOCFMGYAQRZHSCZ-UHFFFAOYSA-N
XLogP2.73
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile (CID 118633144) is 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile is CC(C)(O)C#Cc1sc(N2CCC(N)CC2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is OCFMGYAQRZHSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-20(2,25)10-7-17-18(15-5-3-14(13-21)4-6-15)23-19(26-17)24-11-8-16(22)9-12-24/h3-6,16,25H,8-9,11-12,22H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 366.49 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 118633144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).