N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C41H36N6O4S — CID 146179092

About N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 146179092) has the molecular formula C41H36N6O4S and a molecular weight of 708.84 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 146179092
• Molecular Formula: C41H36N6O4S
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.25
• IUPAC Name: N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C41H36N6O4S/c1-25-20-30(38(42-22-25)46-23-41(24-46)15-18-51-19-16-41)39(49)43-28-12-10-26(11-13-28)40(50)47-17-14-27-21-34(52-36(27)29-6-2-5-9-33(29)47)35(48)37-44-31-7-3-4-8-32(31)45-37/h2-13,20-22H,14-19,23-24H2,1H3,(H,43,49)(H,44,45)
• InChIKey: WSYXAVNGQAJAAS-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 146179092) is N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)c5nc6ccccc6[nH]5)sc4-c4ccccc43)cc2)c1.

What is the InChIKey of N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is WSYXAVNGQAJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N6O4S/c1-25-20-30(38(42-22-25)46-23-41(24-46)15-18-51-19-16-41)39(49)43-28-12-10-26(11-13-28)40(50)47-17-14-27-21-34(52-36(27)29-6-2-5-9-33(29)47)35(48)37-44-31-7-3-4-8-32(31)45-37/h2-13,20-22H,14-19,23-24H2,1H3,(H,43,49)(H,44,45).

What are the key properties of N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 708.84 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1H-benzimidazole-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 146179092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).