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

C19H18N4O2 — CID 59120531

IUPAC(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ccccn4)OC3=O)cc2)CC1
InChIInChI=1S/C19H18N4O2/c1-20-19(9-10-19)14-5-7-15(8-6-14)23-13-16(25-18(23)24)12-22-17-4-2-3-11-21-17/h2-8,11,16H,9-10,12-13H2,(H,21,22)/t16-/m0/s1
InChIKeyVCEOJDHHWGDSSQ-INIZCTEOSA-N
MW334.38 g/mol
LogP3.43
Rot. Bonds5

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

(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 59120531) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID59120531
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ccccn4)OC3=O)cc2)CC1
InChIInChI=1S/C19H18N4O2/c1-20-19(9-10-19)14-5-7-15(8-6-14)23-13-16(25-18(23)24)12-22-17-4-2-3-11-21-17/h2-8,11,16H,9-10,12-13H2,(H,21,22)/t16-/m0/s1
InChIKeyVCEOJDHHWGDSSQ-INIZCTEOSA-N
XLogP3.43
TPSA58.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(5S)-2-oxo-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 20616594
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120560
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120535
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 59120577
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
(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[[4-(nitrosomethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 90990695
1-[[(5R)-3-[4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 59120602
N-[[(5S)-3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59120534
N-[[3-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 20616698
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-hydroxy-3-(pyridin-2-ylamino)propoxy]phenyl]-1,3-oxazolidin-2-one
CID 86577398
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one (CID 59120531) is (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one is [C-]#[N+]C1(c2ccc(N3C[C@H](CNc4ccccn4)OC3=O)cc2)CC1.
What is the InChIKey of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is VCEOJDHHWGDSSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-20-19(9-10-19)14-5-7-15(8-6-14)23-13-16(25-18(23)24)12-22-17-4-2-3-11-21-17/h2-8,11,16H,9-10,12-13H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one?
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 334.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59120531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).