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

C32H38N4O6S2 — CID 67208634

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

3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 67208634) has the molecular formula C32H38N4O6S2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 67208634
• Molecular Formula: C32H38N4O6S2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.22
• IUPAC Name: 3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-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(N5CCCOCC5)nc4)C[C@H]3C3CCCCC3)c(C(=O)O)s2)cc1
• InChI: InChI=1S/C32H38N4O6S2/c1-22-8-10-24(11-9-22)28-18-26(31(43-28)32(38)39)36-27(23-6-3-2-4-7-23)20-35(21-30(36)37)44(40,41)25-12-13-29(33-19-25)34-14-5-16-42-17-15-34/h8-13,18-19,23,27H,2-7,14-17,20-21H2,1H3,(H,38,39)/t27-/m0/s1
• InChIKey: OVZUWIYHRKZJMN-MHZLTWQESA-N
• XLogP: 5.03
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (CID 67208634) is 3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-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(N5CCCOCC5)nc4)C[C@H]3C3CCCCC3)c(C(=O)O)s2)cc1.

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

The InChIKey is OVZUWIYHRKZJMN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N4O6S2/c1-22-8-10-24(11-9-22)28-18-26(31(43-28)32(38)39)36-27(23-6-3-2-4-7-23)20-35(21-30(36)37)44(40,41)25-12-13-29(33-19-25)34-14-5-16-42-17-15-34/h8-13,18-19,23,27H,2-7,14-17,20-21H2,1H3,(H,38,39)/t27-/m0/s1.

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

3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 638.81 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-cyclohexyl-4-[[6-(1,4-oxazepan-4-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67208634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).