N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide

C22H33F2N5O5 — CID 89067456

IUPACN-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide
SMILESCCN(CCON(C)C(=O)CNCCCF)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C22H33F2N5O5/c1-4-28(10-11-33-27(3)21(31)14-25-9-5-8-23)20-7-6-17(12-19(20)24)29-15-18(34-22(29)32)13-26-16(2)30/h6-7,12,18,25H,4-5,8-11,13-15H2,1-3H3,(H,26,30)/t18-/m0/s1
InChIKeyMPAXJDGJBZGVQZ-SFHVURJKSA-N
MW485.53 g/mol
LogP1.45
Rot. Bonds14

About N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide

N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide (PubChem CID 89067456) has the molecular formula C22H33F2N5O5 and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide
PubChem CID89067456
Molecular FormulaC22H33F2N5O5
Molecular Weight485.53 g/mol
Exact Mass485.24
IUPAC NameN-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide
SMILESCCN(CCON(C)C(=O)CNCCCF)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C22H33F2N5O5/c1-4-28(10-11-33-27(3)21(31)14-25-9-5-8-23)20-7-6-17(12-19(20)24)29-15-18(34-22(29)32)13-26-16(2)30/h6-7,12,18,25H,4-5,8-11,13-15H2,1-3H3,(H,26,30)/t18-/m0/s1
InChIKeyMPAXJDGJBZGVQZ-SFHVURJKSA-N
XLogP1.45
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(2H-triazol-4-ylmethylamino)acetamide
CID 89217947
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-N-methyl-2-(tetrazol-2-yl)acetamide
CID 89217878
3-[4-[2-ethoxyethyl(ethyl)amino]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 90898439
N-[[(5S)-3-[3-fluoro-4-[4-[2-(3-fluoropropylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143068609
2-[[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethylamino]-methylamino]-2-oxoacetic acid
CID 71043870
N-[[(5S)-3-[3-fluoro-4-[4-[2-(3-fluoropropylamino)-1-hydroxyethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58721912
N-[[3-[4-[ethenyl(propyl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91428391
N-[[(5S)-3-[3-fluoro-4-[2-formamidoethyl(methanimidoyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 88931232
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
[3-[4-[ethyl(2-propan-2-yloxyethyl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylphosphinous acid
CID 91354985

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide?
The IUPAC name of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide (CID 89067456) is N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide.
What is the SMILES notation for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide?
The canonical SMILES for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide is CCN(CCON(C)C(=O)CNCCCF)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F.
What is the InChIKey of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide?
The InChIKey is MPAXJDGJBZGVQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33F2N5O5/c1-4-28(10-11-33-27(3)21(31)14-25-9-5-8-23)20-7-6-17(12-19(20)24)29-15-18(34-22(29)32)13-26-16(2)30/h6-7,12,18,25H,4-5,8-11,13-15H2,1-3H3,(H,26,30)/t18-/m0/s1.
What are the key properties of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide?
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide has a molecular weight of 485.53 g/mol, XLogP of 1.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide is sourced from PubChem (CID 89067456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).