2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid

C29H30ClN3O5S — CID 58835231

About 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid

2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid (PubChem CID 58835231) has the molecular formula C29H30ClN3O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid
• PubChem CID: 58835231
• Molecular Formula: C29H30ClN3O5S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.16
• IUPAC Name: 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid
• SMILES: Cc1nc(Sc2ccc(OCC(=O)O)cc2)ccc1CN1CCC(N2C(=O)OC[C@H]2c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C29H30ClN3O5S/c1-19-21(5-10-27(31-19)39-25-8-6-24(7-9-25)37-18-28(34)35)16-32-13-11-23(12-14-32)33-26(17-38-29(33)36)20-3-2-4-22(30)15-20/h2-10,15,23,26H,11-14,16-18H2,1H3,(H,34,35)/t26-/m0/s1
• InChIKey: JCAOZLCWGQPRJP-SANMLTNESA-N
• XLogP: 5.82
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid (CID 58835231) is 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid is Cc1nc(Sc2ccc(OCC(=O)O)cc2)ccc1CN1CCC(N2C(=O)OC[C@H]2c2cccc(Cl)c2)CC1.

What is the InChIKey of 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid?

The InChIKey is JCAOZLCWGQPRJP-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClN3O5S/c1-19-21(5-10-27(31-19)39-25-8-6-24(7-9-25)37-18-28(34)35)16-32-13-11-23(12-14-32)33-26(17-38-29(33)36)20-3-2-4-22(30)15-20/h2-10,15,23,26H,11-14,16-18H2,1H3,(H,34,35)/t26-/m0/s1.

What are the key properties of 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid?

2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid has a molecular weight of 568.10 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[[4-[(4R)-4-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]sulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 58835231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).