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

C32H38N4O5S2 — CID 77241193

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

3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 77241193) has the molecular formula C32H38N4O5S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is 3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 77241193
• Molecular Formula: C32H38N4O5S2
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.23
• IUPAC Name: 3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
• SMILES: Cc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4ccc(N5CCCC5C)nc4)CC3C3CCCCC3)c(C(=O)O)s2)cc1
• InChI: InChI=1S/C32H38N4O5S2/c1-21-10-12-24(13-11-21)28-17-26(31(42-28)32(38)39)36-27(23-8-4-3-5-9-23)19-34(20-30(36)37)43(40,41)25-14-15-29(33-18-25)35-16-6-7-22(35)2/h10-15,17-18,22-23,27H,3-9,16,19-20H2,1-2H3,(H,38,39)
• InChIKey: FMYXMBQADZQPBZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (CID 77241193) is 3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is Cc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4ccc(N5CCCC5C)nc4)CC3C3CCCCC3)c(C(=O)O)s2)cc1.

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

The InChIKey is FMYXMBQADZQPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5S2/c1-21-10-12-24(13-11-21)28-17-26(31(42-28)32(38)39)36-27(23-8-4-3-5-9-23)19-34(20-30(36)37)43(40,41)25-14-15-29(33-18-25)35-16-6-7-22(35)2/h10-15,17-18,22-23,27H,3-9,16,19-20H2,1-2H3,(H,38,39).

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

3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 622.81 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclohexyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 77241193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).