N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C27H37N5O5S2 — CID 4586001

About N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4586001) has the molecular formula C27H37N5O5S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4586001
• Molecular Formula: C27H37N5O5S2
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2c1CCN(C(C)C)C2
• InChI: InChI=1S/C27H37N5O5S2/c1-16(2)31-11-10-22-23(15-31)38-27(24(22)26(35)30-29-19(5)33)28-25(34)20-6-8-21(9-7-20)39(36,37)32-13-17(3)12-18(4)14-32/h6-9,16-18H,10-15H2,1-5H3,(H,28,34)(H,29,33)(H,30,35)
• InChIKey: NBLKXDMLXIYMNN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 4586001) is N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

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

The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2c1CCN(C(C)C)C2.

What is the InChIKey of N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is NBLKXDMLXIYMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S2/c1-16(2)31-11-10-22-23(15-31)38-27(24(22)26(35)30-29-19(5)33)28-25(34)20-6-8-21(9-7-20)39(36,37)32-13-17(3)12-18(4)14-32/h6-9,16-18H,10-15H2,1-5H3,(H,28,34)(H,29,33)(H,30,35).

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

N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 575.76 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4586001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).