N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

C34H39N5O4S2 — CID 4069249

About N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4069249) has the molecular formula C34H39N5O4S2 and a molecular weight of 645.85 g/mol. Its IUPAC name is N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4069249
• Molecular Formula: C34H39N5O4S2
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.24
• IUPAC Name: N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)n2nc(C)cc2C)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C34H39N5O4S2/c1-4-27-12-8-9-18-38(27)45(42,43)28-15-13-26(14-16-28)32(40)35-33-31(34(41)39-24(3)20-23(2)36-39)29-17-19-37(22-30(29)44-33)21-25-10-6-5-7-11-25/h5-7,10-11,13-16,20,27H,4,8-9,12,17-19,21-22H2,1-3H3,(H,35,40)
• InChIKey: RFCXKVCYZIBFTE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 4069249) is N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

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

The canonical SMILES for N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)n2nc(C)cc2C)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is RFCXKVCYZIBFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4S2/c1-4-27-12-8-9-18-38(27)45(42,43)28-15-13-26(14-16-28)32(40)35-33-31(34(41)39-24(3)20-23(2)36-39)29-17-19-37(22-30(29)44-33)21-25-10-6-5-7-11-25/h5-7,10-11,13-16,20,27H,4,8-9,12,17-19,21-22H2,1-3H3,(H,35,40).

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

N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 645.85 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4069249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).