3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile

C₂₆H₂₇FN₆S₂ — CID 130283809

About 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile (PubChem CID 130283809) has the molecular formula C₂₆H₂₇FN₆S₂ and a molecular weight of 506.68 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile
• PubChem CID: 130283809
• Molecular Formula: C₂₆H₂₇FN₆S₂
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.17
• IUPAC Name: 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile
• SMILES: CSN1CCC(c2ccc3nc(CCC#N)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
• InChI: InChI=1S/C26H27FN6S2/c1-31(26-30-23(17-35-26)19-5-8-21(27)9-6-19)25-22(4-3-13-28)29-24-10-7-20(16-33(24)25)18-11-14-32(34-2)15-12-18/h5-10,16-18H,3-4,11-12,14-15H2,1-2H3
• InChIKey: FYRMBBSUQULGFW-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 60.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile?

The IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile (CID 130283809) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile.

What is the SMILES notation for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile?

The canonical SMILES for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile is CSN1CCC(c2ccc3nc(CCC#N)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1.

What is the InChIKey of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile?

The InChIKey is FYRMBBSUQULGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6S2/c1-31(26-30-23(17-35-26)19-5-8-21(27)9-6-19)25-22(4-3-13-28)29-24-10-7-20(16-33(24)25)18-11-14-32(34-2)15-12-18/h5-10,16-18H,3-4,11-12,14-15H2,1-2H3.

What are the key properties of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile?

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile has a molecular weight of 506.68 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-a]pyridin-2-yl]propanenitrile is sourced from PubChem (CID 130283809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130283809 — identifiers, structure, computed properties (public domain)

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