phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate

C22H18N6O4 — CID 54586450

IUPACphenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)Oc1ccccc1
InChIInChI=1S/C22H18N6O4/c29-21(31-17-5-2-1-3-6-17)24-13-18-14-28(22(30)32-18)16-9-7-15(8-10-16)19-25-26-20-23-11-4-12-27(19)20/h1-12,18H,13-14H2,(H,24,29)/t18-/m0/s1
InChIKeyQNXLLJAJPKPZTF-SFHVURJKSA-N
MW430.42 g/mol
LogP2.91
Rot. Bonds5

About phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate

phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 54586450) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID54586450
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Namephenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)Oc1ccccc1
InChIInChI=1S/C22H18N6O4/c29-21(31-17-5-2-1-3-6-17)24-13-18-14-28(22(30)32-18)16-9-7-15(8-10-16)19-25-26-20-23-11-4-12-27(19)20/h1-12,18H,13-14H2,(H,24,29)/t18-/m0/s1
InChIKeyQNXLLJAJPKPZTF-SFHVURJKSA-N
XLogP2.91
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate (CID 54586450) is phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate is O=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)Oc1ccccc1.
What is the InChIKey of phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is QNXLLJAJPKPZTF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18N6O4/c29-21(31-17-5-2-1-3-6-17)24-13-18-14-28(22(30)32-18)16-9-7-15(8-10-16)19-25-26-20-23-11-4-12-27(19)20/h1-12,18H,13-14H2,(H,24,29)/t18-/m0/s1.
What are the key properties of phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate?
phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 430.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 54586450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).