4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid

C31H36N4O4S2 — CID 58835033

About 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid

4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid (PubChem CID 58835033) has the molecular formula C31H36N4O4S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid
• PubChem CID: 58835033
• Molecular Formula: C31H36N4O4S2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.22
• IUPAC Name: 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid
• SMILES: Cc1nc(Sc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccsc2)CC1
• InChI: InChI=1S/C31H36N4O4S2/c1-21-23(4-7-29(32-21)41-27-5-2-22(3-6-27)30(36)37)18-33-13-8-26(9-14-33)35-28(24-12-17-40-20-24)19-34(31(35)38)25-10-15-39-16-11-25/h2-7,12,17,20,25-26,28H,8-11,13-16,18-19H2,1H3,(H,36,37)/t28-/m0/s1
• InChIKey: CFCMHGAWCGMSGF-NDEPHWFRSA-N
• XLogP: 5.92
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid?

The IUPAC name of 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid (CID 58835033) is 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid.

What is the SMILES notation for 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid?

The canonical SMILES for 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid is Cc1nc(Sc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccsc2)CC1.

What is the InChIKey of 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid?

The InChIKey is CFCMHGAWCGMSGF-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N4O4S2/c1-21-23(4-7-29(32-21)41-27-5-2-22(3-6-27)30(36)37)18-33-13-8-26(9-14-33)35-28(24-12-17-40-20-24)19-34(31(35)38)25-10-15-39-16-11-25/h2-7,12,17,20,25-26,28H,8-11,13-16,18-19H2,1H3,(H,36,37)/t28-/m0/s1.

What are the key properties of 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid?

4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid has a molecular weight of 592.79 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-methyl-5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-thiophen-3-ylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]benzoic acid is sourced from PubChem (CID 58835033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).