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

C36H38N4O4S2 — CID 43951713

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

N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (PubChem CID 43951713) has the molecular formula C36H38N4O4S2 and a molecular weight of 654.86 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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
• PubChem CID: 43951713
• Molecular Formula: C36H38N4O4S2
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.23
• IUPAC Name: N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
• SMILES: O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
• InChI: InChI=1S/C36H38N4O4S2/c41-34(28-15-17-29(18-16-28)46(43,44)40-22-9-13-27-12-5-6-14-31(27)40)37-35-33(36(42)39-20-7-2-8-21-39)30-19-23-38(25-32(30)45-35)24-26-10-3-1-4-11-26/h1,3-6,10-12,14-18H,2,7-9,13,19-25H2,(H,37,41)
• InChIKey: FMLSLUNSGGTOTL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	6.33
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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The IUPAC name of N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (CID 43951713) is N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The canonical SMILES for N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCN(Cc1ccccc1)C2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The InChIKey is FMLSLUNSGGTOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4S2/c41-34(28-15-17-29(18-16-28)46(43,44)40-22-9-13-27-12-5-6-14-31(27)40)37-35-33(36(42)39-20-7-2-8-21-39)30-19-23-38(25-32(30)45-35)24-26-10-3-1-4-11-26/h1,3-6,10-12,14-18H,2,7-9,13,19-25H2,(H,37,41).

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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide has a molecular weight of 654.86 g/mol, XLogP of 6.33, 7 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-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is sourced from PubChem (CID 43951713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).