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

C29H37N5O4S2 — CID 4671237

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

N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4671237) has the molecular formula C29H37N5O4S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4671237
• Molecular Formula: C29H37N5O4S2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(=O)n2nc(C)cc2C)C1
• InChI: InChI=1S/C29H37N5O4S2/c1-5-13-32-14-12-24-25(18-32)39-28(26(24)29(36)34-21(4)17-20(3)31-34)30-27(35)22-6-8-23(9-7-22)40(37,38)33-15-10-19(2)11-16-33/h6-9,17,19H,5,10-16,18H2,1-4H3,(H,30,35)
• InChIKey: SDQHWHGFSXCFEV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 4671237) is N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

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

The canonical SMILES for N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(=O)n2nc(C)cc2C)C1.

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

The InChIKey is SDQHWHGFSXCFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S2/c1-5-13-32-14-12-24-25(18-32)39-28(26(24)29(36)34-21(4)17-20(3)31-34)30-27(35)22-6-8-23(9-7-22)40(37,38)33-15-10-19(2)11-16-33/h6-9,17,19H,5,10-16,18H2,1-4H3,(H,30,35).

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

N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 583.78 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4671237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).