N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide

C32H36N4O5S2 — CID 169271615

About N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide

N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide (PubChem CID 169271615) has the molecular formula C32H36N4O5S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide
• PubChem CID: 169271615
• Molecular Formula: C32H36N4O5S2
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.21
• IUPAC Name: N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide
• SMILES: O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cs3)CC2)cc1
• InChI: InChI=1S/C32H36N4O5S2/c37-28-12-25(17-33-18-28)26-13-29(42-19-26)31(39)36-7-5-35(6-8-36)27-3-1-24(2-4-27)30(38)34-43(40,41)20-32-14-21-9-22(15-32)11-23(10-21)16-32/h1-4,12-13,17-19,21-23,37H,5-11,14-16,20H2,(H,34,38)
• InChIKey: UAGAXMBWYTZLRI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide?

The IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide (CID 169271615) is N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cs3)CC2)cc1.

What is the InChIKey of N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide?

The InChIKey is UAGAXMBWYTZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S2/c37-28-12-25(17-33-18-28)26-13-29(42-19-26)31(39)36-7-5-35(6-8-36)27-3-1-24(2-4-27)30(38)34-43(40,41)20-32-14-21-9-22(15-32)11-23(10-21)16-32/h1-4,12-13,17-19,21-23,37H,5-11,14-16,20H2,(H,34,38).

What are the key properties of N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide?

N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 620.80 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).