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

C37H40N4O4S — CID 11422294

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

N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11422294) has the molecular formula C37H40N4O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• PubChem CID: 11422294
• Molecular Formula: C37H40N4O4S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.28
• IUPAC Name: N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• SMILES: CN(C)C1CCN(C(=O)COc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C37H40N4O4S/c1-39(2)28-17-21-40(22-18-28)35(42)25-45-33-24-27(37(44)41-20-9-8-14-34-32(41)19-23-46-34)15-16-31(33)38-36(43)30-13-7-6-12-29(30)26-10-4-3-5-11-26/h3-7,10-13,15-16,19,23-24,28H,8-9,14,17-18,20-22,25H2,1-2H3,(H,38,43)
• InChIKey: KLCAZWBNRXOFBZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11422294) is N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

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

The canonical SMILES for N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is CN(C)C1CCN(C(=O)COc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1.

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

The InChIKey is KLCAZWBNRXOFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4S/c1-39(2)28-17-21-40(22-18-28)35(42)25-45-33-24-27(37(44)41-20-9-8-14-34-32(41)19-23-46-34)15-16-31(33)38-36(43)30-13-7-6-12-29(30)26-10-4-3-5-11-26/h3-7,10-13,15-16,19,23-24,28H,8-9,14,17-18,20-22,25H2,1-2H3,(H,38,43).

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

N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 636.82 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11422294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).