(4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one

C22H25N5O4 — CID 127036427

IUPAC(4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)c(C)c3)no2)cc(CC(C)C)n1
InChIInChI=1S/C22H25N5O4/c1-12(2)5-17-8-15(7-14(4)24-17)21-26-19(27-31-21)16-6-13(3)20(23-9-16)29-10-18-11-30-22(28)25-18/h6-9,12,18H,5,10-11H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyJCTXWVZMEJDVGZ-SFHVURJKSA-N
MW423.47 g/mol
LogP3.50
Rot. Bonds7

About (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one

(4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one (PubChem CID 127036427) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one
PubChem CID127036427
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)c(C)c3)no2)cc(CC(C)C)n1
InChIInChI=1S/C22H25N5O4/c1-12(2)5-17-8-15(7-14(4)24-17)21-26-19(27-31-21)16-6-13(3)20(23-9-16)29-10-18-11-30-22(28)25-18/h6-9,12,18H,5,10-11H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyJCTXWVZMEJDVGZ-SFHVURJKSA-N
XLogP3.50
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one (CID 127036427) is (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one is Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)c(C)c3)no2)cc(CC(C)C)n1.
What is the InChIKey of (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one?
The InChIKey is JCTXWVZMEJDVGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-12(2)5-17-8-15(7-14(4)24-17)21-26-19(27-31-21)16-6-13(3)20(23-9-16)29-10-18-11-30-22(28)25-18/h6-9,12,18H,5,10-11H2,1-4H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one?
(4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 423.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3-methyl-5-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 127036427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).