1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

C31H28N8OS — CID 11489861

About 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one

1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 11489861) has the molecular formula C31H28N8OS and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
• PubChem CID: 11489861
• Molecular Formula: C31H28N8OS
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
• SMILES: Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ncccc65)CC4)cc3)c(-c3ccccc3)c2)s1
• InChI: InChI=1S/C31H28N8OS/c32-30-37-36-29(41-30)23-17-25(21-5-2-1-3-6-21)27(34-18-23)22-10-8-20(9-11-22)19-38-15-12-24(13-16-38)39-26-7-4-14-33-28(26)35-31(39)40/h1-11,14,17-18,24H,12-13,15-16,19H2,(H2,32,37)(H,33,35,40)
• InChIKey: FLLYSDWXMXBDLY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 11489861) is 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ncccc65)CC4)cc3)c(-c3ccccc3)c2)s1.

What is the InChIKey of 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

The InChIKey is FLLYSDWXMXBDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8OS/c32-30-37-36-29(41-30)23-17-25(21-5-2-1-3-6-21)27(34-18-23)22-10-8-20(9-11-22)19-38-15-12-24(13-16-38)39-26-7-4-14-33-28(26)35-31(39)40/h1-11,14,17-18,24H,12-13,15-16,19H2,(H2,32,37)(H,33,35,40).

What are the key properties of 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one?

1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 560.69 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 11489861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).