N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide

C25H31FN4O5 — CID 142898165

IUPACN-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NCCNc2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C25H31FN4O5/c1-17(31)29-15-21-16-30(25(33)35-21)19-8-11-23(22(26)14-19)27-12-13-28-24(32)5-3-4-18-6-9-20(34-2)10-7-18/h6-11,14,21,27H,3-5,12-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t21-/m0/s1
InChIKeyPIPPOPJYYWETKE-NRFANRHFSA-N
MW486.54 g/mol
LogP2.85
Rot. Bonds12

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

N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide (PubChem CID 142898165) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide
PubChem CID142898165
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC NameN-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(CCCC(=O)NCCNc2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C25H31FN4O5/c1-17(31)29-15-21-16-30(25(33)35-21)19-8-11-23(22(26)14-19)27-12-13-28-24(32)5-3-4-18-6-9-20(34-2)10-7-18/h6-11,14,21,27H,3-5,12-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t21-/m0/s1
InChIKeyPIPPOPJYYWETKE-NRFANRHFSA-N
XLogP2.85
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]morpholine-4-carboxamide
CID 163813481
N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16920833
tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 142898133
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
N-[[(5S)-3-[4-(azetidin-3-ylamino)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67273734
N-[[(5S)-3-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58361767
N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142864449
N-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pentanamide
CID 16921302
N-[[3-(3,5-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 110328128
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[3-fluoro-4-(piperidin-4-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67273834

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide?
The IUPAC name of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide (CID 142898165) is N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide is COc1ccc(CCCC(=O)NCCNc2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.
What is the InChIKey of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide?
The InChIKey is PIPPOPJYYWETKE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-17(31)29-15-21-16-30(25(33)35-21)19-8-11-23(22(26)14-19)27-12-13-28-24(32)5-3-4-18-6-9-20(34-2)10-7-18/h6-11,14,21,27H,3-5,12-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t21-/m0/s1.
What are the key properties of N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide?
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide has a molecular weight of 486.54 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 142898165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).