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

C32H40N4O4S2 — CID 43951706

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

N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide (PubChem CID 43951706) has the molecular formula C32H40N4O4S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
• PubChem CID: 43951706
• Molecular Formula: C32H40N4O4S2
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.25
• IUPAC Name: N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C32H40N4O4S2/c1-3-4-18-34(2)42(39,40)26-15-13-25(14-16-26)30(37)33-31-29(32(38)36-19-9-6-10-20-36)27-17-21-35(23-28(27)41-31)22-24-11-7-5-8-12-24/h5,7-8,11-16H,3-4,6,9-10,17-23H2,1-2H3,(H,33,37)
• InChIKey: WQMVHHREQMUXLD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide (CID 43951706) is N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is WQMVHHREQMUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S2/c1-3-4-18-34(2)42(39,40)26-15-13-25(14-16-26)30(37)33-31-29(32(38)36-19-9-6-10-20-36)27-17-21-35(23-28(27)41-31)22-24-11-7-5-8-12-24/h5,7-8,11-16H,3-4,6,9-10,17-23H2,1-2H3,(H,33,37).

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

N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide has a molecular weight of 608.83 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 43951706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).