3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

C30H33FN4O6S2 — CID 77241183

About 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 77241183) has the molecular formula C30H33FN4O6S2 and a molecular weight of 628.75 g/mol. Its IUPAC name is 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
• PubChem CID: 77241183
• Molecular Formula: C30H33FN4O6S2
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.18
• IUPAC Name: 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
• SMILES: O=C(O)c1sc(-c2ccc(F)cc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)CC1C1CCCCC1
• InChI: InChI=1S/C30H33FN4O6S2/c31-22-8-6-21(7-9-22)26-16-24(29(42-26)30(37)38)35-25(20-4-2-1-3-5-20)18-34(19-28(35)36)43(39,40)23-10-11-27(32-17-23)33-12-14-41-15-13-33/h6-11,16-17,20,25H,1-5,12-15,18-19H2,(H,37,38)
• InChIKey: SGSPBPACSAZMPR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 77241183) is 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(F)cc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)CC1C1CCCCC1.

What is the InChIKey of 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

The InChIKey is SGSPBPACSAZMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O6S2/c31-22-8-6-21(7-9-22)26-16-24(29(42-26)30(37)38)35-25(20-4-2-1-3-5-20)18-34(19-28(35)36)43(39,40)23-10-11-27(32-17-23)33-12-14-41-15-13-33/h6-11,16-17,20,25H,1-5,12-15,18-19H2,(H,37,38).

What are the key properties of 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 628.75 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 77241183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).