2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine

C19H19N3O3S — CID 71462326

IUPAC2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESCC(C)Oc1ccc(C2=NC(CSc3nc4ncccc4o3)CO2)cc1
InChIInChI=1S/C19H19N3O3S/c1-12(2)24-15-7-5-13(6-8-15)18-21-14(10-23-18)11-26-19-22-17-16(25-19)4-3-9-20-17/h3-9,12,14H,10-11H2,1-2H3
InChIKeyNKKRYBCQFBLYEO-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.95
Rot. Bonds6

About 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine

2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 71462326) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
PubChem CID71462326
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESCC(C)Oc1ccc(C2=NC(CSc3nc4ncccc4o3)CO2)cc1
InChIInChI=1S/C19H19N3O3S/c1-12(2)24-15-7-5-13(6-8-15)18-21-14(10-23-18)11-26-19-22-17-16(25-19)4-3-9-20-17/h3-9,12,14H,10-11H2,1-2H3
InChIKeyNKKRYBCQFBLYEO-UHFFFAOYSA-N
XLogP3.95
TPSA69.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine (CID 71462326) is 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine is CC(C)Oc1ccc(C2=NC(CSc3nc4ncccc4o3)CO2)cc1.
What is the InChIKey of 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is NKKRYBCQFBLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(2)24-15-7-5-13(6-8-15)18-21-14(10-23-18)11-26-19-22-17-16(25-19)4-3-9-20-17/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 369.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 71462326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).