4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C33H40N4O4S2 — CID 43951716

About 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 43951716) has the molecular formula C33H40N4O4S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 43951716
• Molecular Formula: C33H40N4O4S2
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.25
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
• InChI: InChI=1S/C33H40N4O4S2/c38-31(26-13-15-27(16-14-26)43(40,41)37-20-9-1-2-10-21-37)34-32-30(33(39)36-18-7-4-8-19-36)28-17-22-35(24-29(28)42-32)23-25-11-5-3-6-12-25/h3,5-6,11-16H,1-2,4,7-10,17-24H2,(H,34,38)
• InChIKey: XXHPFSNUDDSZMA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 43951716) is 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The InChIKey is XXHPFSNUDDSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4S2/c38-31(26-13-15-27(16-14-26)43(40,41)37-20-9-1-2-10-21-37)34-32-30(33(39)36-18-7-4-8-19-36)28-17-22-35(24-29(28)42-32)23-25-11-5-3-6-12-25/h3,5-6,11-16H,1-2,4,7-10,17-24H2,(H,34,38).

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 620.84 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 43951716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).