N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide

C24H30ClN5O5S — CID 142196951

About N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide

N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide (PubChem CID 142196951) has the molecular formula C24H30ClN5O5S and a molecular weight of 536.05 g/mol. Its IUPAC name is N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide
• PubChem CID: 142196951
• Molecular Formula: C24H30ClN5O5S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.17
• IUPAC Name: N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide
• SMILES: NC1CCN(c2ccc(N3CC(CNC(O)c4ccc(Cl)s4)OC3=O)cc2NC(=O)C2CCOC2)C1
• InChI: InChI=1S/C24H30ClN5O5S/c25-21-4-3-20(36-21)23(32)27-10-17-12-30(24(33)35-17)16-1-2-19(29-7-5-15(26)11-29)18(9-16)28-22(31)14-6-8-34-13-14/h1-4,9,14-15,17,23,27,32H,5-8,10-13,26H2,(H,28,31)
• InChIKey: YRIKKXKBLSJVCA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide?

The IUPAC name of N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide (CID 142196951) is N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide.

What is the SMILES notation for N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide?

The canonical SMILES for N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide is NC1CCN(c2ccc(N3CC(CNC(O)c4ccc(Cl)s4)OC3=O)cc2NC(=O)C2CCOC2)C1.

What is the InChIKey of N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide?

The InChIKey is YRIKKXKBLSJVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O5S/c25-21-4-3-20(36-21)23(32)27-10-17-12-30(24(33)35-17)16-1-2-19(29-7-5-15(26)11-29)18(9-16)28-22(31)14-6-8-34-13-14/h1-4,9,14-15,17,23,27,32H,5-8,10-13,26H2,(H,28,31).

What are the key properties of N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide?

N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide has a molecular weight of 536.05 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-aminopyrrolidin-1-yl)-5-[5-[[[(5-chlorothiophen-2-yl)-hydroxymethyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 142196951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).