N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C27H26N6OS — CID 118621010

About N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 118621010) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 118621010
• Molecular Formula: C27H26N6OS
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCCc2cnc3nc(Cc4ccccc4)[nH]c3c2)s1
• InChI: InChI=1S/C27H26N6OS/c34-24(17-20-11-5-2-6-12-20)31-27-33-32-25(35-27)14-8-7-13-21-15-22-26(28-18-21)30-23(29-22)16-19-9-3-1-4-10-19/h1-6,9-12,15,18H,7-8,13-14,16-17H2,(H,28,29,30)(H,31,33,34)
• InChIKey: JSAOQVBPDYTXHV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 118621010) is N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCc2cnc3nc(Cc4ccccc4)[nH]c3c2)s1.

What is the InChIKey of N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is JSAOQVBPDYTXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c34-24(17-20-11-5-2-6-12-20)31-27-33-32-25(35-27)14-8-7-13-21-15-22-26(28-18-21)30-23(29-22)16-19-9-3-1-4-10-19/h1-6,9-12,15,18H,7-8,13-14,16-17H2,(H,28,29,30)(H,31,33,34).

What are the key properties of N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 482.61 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 118621010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).