[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C28H26N6OS — CID 47092690

About [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 47092690) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
• PubChem CID: 47092690
• Molecular Formula: C28H26N6OS
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.19
• IUPAC Name: [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
• InChI: InChI=1S/C28H26N6OS/c35-28(22-9-11-24(12-10-22)36-19-23-18-34-15-5-4-8-25(34)29-23)33-16-13-21(14-17-33)27-30-26(31-32-27)20-6-2-1-3-7-20/h1-12,15,18,21H,13-14,16-17,19H2,(H,30,31,32)
• InChIKey: HIMMFAJNPMUBOL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 47092690) is [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc(SCc2cn3ccccc3n2)cc1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1.

What is the InChIKey of [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?

The InChIKey is HIMMFAJNPMUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c35-28(22-9-11-24(12-10-22)36-19-23-18-34-15-5-4-8-25(34)29-23)33-16-13-21(14-17-33)27-30-26(31-32-27)20-6-2-1-3-7-20/h1-12,15,18,21H,13-14,16-17,19H2,(H,30,31,32).

What are the key properties of [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?

[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 494.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 47092690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).