N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C24H32ClN5O4S — CID 163566160

About N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 163566160) has the molecular formula C24H32ClN5O4S and a molecular weight of 522.07 g/mol. Its IUPAC name is N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 163566160
• Molecular Formula: C24H32ClN5O4S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
• SMILES: CCCCC(O)Nc1cc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCC(N)C1
• InChI: InChI=1S/C24H32ClN5O4S/c1-2-3-4-22(31)28-18-11-16(5-6-19(18)29-10-9-15(26)13-29)30-14-17(34-24(30)33)12-27-23(32)20-7-8-21(25)35-20/h5-8,11,15,17,22,28,31H,2-4,9-10,12-14,26H2,1H3,(H,27,32)
• InChIKey: FVJGKMCKGMICNK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 120.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 163566160) is N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide is CCCCC(O)Nc1cc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCC(N)C1.

What is the InChIKey of N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?

The InChIKey is FVJGKMCKGMICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O4S/c1-2-3-4-22(31)28-18-11-16(5-6-19(18)29-10-9-15(26)13-29)30-14-17(34-24(30)33)12-27-23(32)20-7-8-21(25)35-20/h5-8,11,15,17,22,28,31H,2-4,9-10,12-14,26H2,1H3,(H,27,32).

What are the key properties of N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?

N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 522.07 g/mol, XLogP of 3.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(3-aminopyrrolidin-1-yl)-3-(1-hydroxypentylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 163566160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).