(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

C21H21FN6O3S — CID 10151641

IUPAC(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN6O3S/c22-18-12-15(28-14-16(13-24-25-23)31-21(28)30)3-5-19(18)26-7-9-27(10-8-26)20(29)6-4-17-2-1-11-32-17/h1-6,11-12,16H,7-10,13-14H2/b6-4+/t16-/m0/s1
InChIKeyPKIMCVKEISCNNN-NBUZRDOWSA-N
MW456.50 g/mol
LogP3.88
Rot. Bonds6

About (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one

(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 10151641) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID10151641
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN6O3S/c22-18-12-15(28-14-16(13-24-25-23)31-21(28)30)3-5-19(18)26-7-9-27(10-8-26)20(29)6-4-17-2-1-11-32-17/h1-6,11-12,16H,7-10,13-14H2/b6-4+/t16-/m0/s1
InChIKeyPKIMCVKEISCNNN-NBUZRDOWSA-N
XLogP3.88
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 139799634
(5R)-5-(azidomethyl)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 71548966
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10195232
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(furan-3-yl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24873978
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
N-[[(5S)-3-[3-fluoro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 140508562
N-[[(5S)-3-[3-fluoro-4-[4-[3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 140508569
(5S)-5-(azidomethyl)-3-(3-fluoro-4-indol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 21309535
[4-[(E)-3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-acetyloxyphenyl] acetate
CID 10289902
N-[[3-[3-fluoro-4-[4-(thiophene-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 85041610
N-[[3-[3-fluoro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10296473

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 10151641) is (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is PKIMCVKEISCNNN-NBUZRDOWSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c22-18-12-15(28-14-16(13-24-25-23)31-21(28)30)3-5-19(18)26-7-9-27(10-8-26)20(29)6-4-17-2-1-11-32-17/h1-6,11-12,16H,7-10,13-14H2/b6-4+/t16-/m0/s1.
What are the key properties of (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one?
(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 456.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10151641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).