benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C29H31N5O5S — CID 22435036

About benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 22435036) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• PubChem CID: 22435036
• Molecular Formula: C29H31N5O5S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• SMILES: N/C(=N\C(=O)c1ccsc1)c1ccc(N2CC(CN3CCN(CC(=O)OCc4ccccc4)CC3)OC2=O)cc1
• InChI: InChI=1S/C29H31N5O5S/c30-27(31-28(36)23-10-15-40-20-23)22-6-8-24(9-7-22)34-17-25(39-29(34)37)16-32-11-13-33(14-12-32)18-26(35)38-19-21-4-2-1-3-5-21/h1-10,15,20,25H,11-14,16-19H2,(H2,30,31,36)
• InChIKey: VPVHFWWZOFTWJG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 117.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The IUPAC name of benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 22435036) is benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

What is the SMILES notation for benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The canonical SMILES for benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is N/C(=N\C(=O)c1ccsc1)c1ccc(N2CC(CN3CCN(CC(=O)OCc4ccccc4)CC3)OC2=O)cc1.

What is the InChIKey of benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The InChIKey is VPVHFWWZOFTWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S/c30-27(31-28(36)23-10-15-40-20-23)22-6-8-24(9-7-22)34-17-25(39-29(34)37)16-32-11-13-33(14-12-32)18-26(35)38-19-21-4-2-1-3-5-21/h1-10,15,20,25H,11-14,16-19H2,(H2,30,31,36).

What are the key properties of benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 561.66 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22435036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).