(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one

C17H16N4O3 — CID 59120560

IUPAC(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N4O3/c1-18-17(7-8-17)12-2-4-13(5-3-12)21-11-14(24-16(21)22)10-19-15-6-9-23-20-15/h2-6,9,14H,7-8,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyLSWYLAADWWMHOE-AWEZNQCLSA-N
MW324.34 g/mol
LogP3.02
Rot. Bonds5

About (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one

(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 59120560) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID59120560
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N4O3/c1-18-17(7-8-17)12-2-4-13(5-3-12)21-11-14(24-16(21)22)10-19-15-6-9-23-20-15/h2-6,9,14H,7-8,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyLSWYLAADWWMHOE-AWEZNQCLSA-N
XLogP3.02
TPSA71.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2,4-oxadiazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120549
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120531
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 59120577
(1S,5R)-6-[4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 90903162
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120535
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 22014514
N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrazine-2-carboxamide
CID 20616720
2-cyano-N-[[3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20616655
(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 126495110
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 139995298
(5S)-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 70202099
(5R)-6-[4-[2-fluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
CID 147675208

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one (CID 59120560) is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one is [C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2)CC1.
What is the InChIKey of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is LSWYLAADWWMHOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-18-17(7-8-17)12-2-4-13(5-3-12)21-11-14(24-16(21)22)10-19-15-6-9-23-20-15/h2-6,9,14H,7-8,10-11H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one?
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 324.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59120560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).