6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid

C29H33N3O4S — CID 163701572

About 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid

6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 163701572) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid
• PubChem CID: 163701572
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid
• SMILES: Cc1nc(OC2=CC=C(C(=O)O)C(C)C2)ccc1CN1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C29H33N3O4S/c1-19-16-24(9-10-25(19)28(33)34)36-27-11-8-22(20(2)30-27)17-31-14-12-23(13-15-31)32-26(18-35-29(32)37)21-6-4-3-5-7-21/h3-11,19,23,26H,12-18H2,1-2H3,(H,33,34)/t19?,26-/m0/s1
• InChIKey: KBLURVYJGGINKF-SYCQMTRVSA-N
• XLogP: 5.03
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid?

The IUPAC name of 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid (CID 163701572) is 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid.

What is the SMILES notation for 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid?

The canonical SMILES for 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid is Cc1nc(OC2=CC=C(C(=O)O)C(C)C2)ccc1CN1CCC(N2C(=S)OC[C@H]2c2ccccc2)CC1.

What is the InChIKey of 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid?

The InChIKey is KBLURVYJGGINKF-SYCQMTRVSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-19-16-24(9-10-25(19)28(33)34)36-27-11-8-22(20(2)30-27)17-31-14-12-23(13-15-31)32-26(18-35-29(32)37)21-6-4-3-5-7-21/h3-11,19,23,26H,12-18H2,1-2H3,(H,33,34)/t19?,26-/m0/s1.

What are the key properties of 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid?

6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 519.67 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-[[6-methyl-5-[[4-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 163701572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).