N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide

C34H42N4O4S — CID 139750490

About N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide

N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 139750490) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide
• PubChem CID: 139750490
• Molecular Formula: C34H42N4O4S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.29
• IUPAC Name: N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCCC(=O)N1CCC(N(C)C)CC1
• InChI: InChI=1S/C34H42N4O4S/c1-24-9-4-5-10-27(24)33(40)35-28-14-13-25(34(41)38-18-7-6-11-31-29(38)17-22-43-31)23-30(28)42-21-8-12-32(39)37-19-15-26(16-20-37)36(2)3/h4-5,9-10,13-14,17,22-23,26H,6-8,11-12,15-16,18-21H2,1-3H3,(H,35,40)
• InChIKey: MZNAIIBFAVNFRX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide?

The IUPAC name of N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide (CID 139750490) is N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide?

The canonical SMILES for N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCCC(=O)N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide?

The InChIKey is MZNAIIBFAVNFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-24-9-4-5-10-27(24)33(40)35-28-14-13-25(34(41)38-18-7-6-11-31-29(38)17-22-43-31)23-30(28)42-21-8-12-32(39)37-19-15-26(16-20-37)36(2)3/h4-5,9-10,13-14,17,22-23,26H,6-8,11-12,15-16,18-21H2,1-3H3,(H,35,40).

What are the key properties of N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide?

N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 602.80 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 139750490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).