3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C32H38N4O5S2 — CID 159061851

About 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 159061851) has the molecular formula C32H38N4O5S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 159061851
• Molecular Formula: C32H38N4O5S2
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.23
• IUPAC Name: 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: C[C@H]1CCCN(c2ccc(S(=O)(=O)N3CC(=O)N(c4cc(-c5ccccc5)sc4C(=O)O)[C@H](C4CCCCC4)C3)cn2)C1
• InChI: InChI=1S/C32H38N4O5S2/c1-22-9-8-16-34(19-22)29-15-14-25(18-33-29)43(40,41)35-20-27(23-10-4-2-5-11-23)36(30(37)21-35)26-17-28(42-31(26)32(38)39)24-12-6-3-7-13-24/h3,6-7,12-15,17-18,22-23,27H,2,4-5,8-11,16,19-21H2,1H3,(H,38,39)/t22-,27-/m0/s1
• InChIKey: JYOMHJMTPGEMFY-CUNXSJBXSA-N
• XLogP: 5.73
• 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	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 159061851) is 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is C[C@H]1CCCN(c2ccc(S(=O)(=O)N3CC(=O)N(c4cc(-c5ccccc5)sc4C(=O)O)[C@H](C4CCCCC4)C3)cn2)C1.

What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The InChIKey is JYOMHJMTPGEMFY-CUNXSJBXSA-N. The full InChI is InChI=1S/C32H38N4O5S2/c1-22-9-8-16-34(19-22)29-15-14-25(18-33-29)43(40,41)35-20-27(23-10-4-2-5-11-23)36(30(37)21-35)26-17-28(42-31(26)32(38)39)24-12-6-3-7-13-24/h3,6-7,12-15,17-18,22-23,27H,2,4-5,8-11,16,19-21H2,1H3,(H,38,39)/t22-,27-/m0/s1.

What are the key properties of 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 622.81 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-cyclohexyl-4-[[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 159061851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).