(4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole

C14H17N3O — CID 170916383

IUPAC(4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc3cc[nH]c3n2)=N1
InChIInChI=1S/C14H17N3O/c1-14(2,3)11-8-18-13(17-11)10-5-4-9-6-7-15-12(9)16-10/h4-7,11H,8H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyKJORSSISVOYRRJ-LLVKDONJSA-N
MW243.31 g/mol
LogP2.75
Rot. Bonds1

About (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 170916383) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole
PubChem CID170916383
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc3cc[nH]c3n2)=N1
InChIInChI=1S/C14H17N3O/c1-14(2,3)11-8-18-13(17-11)10-5-4-9-6-7-15-12(9)16-10/h4-7,11H,8H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyKJORSSISVOYRRJ-LLVKDONJSA-N
XLogP2.75
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole (CID 170916383) is (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ccc3cc[nH]c3n2)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is KJORSSISVOYRRJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2,3)11-8-18-13(17-11)10-5-4-9-6-7-15-12(9)16-10/h4-7,11H,8H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 243.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 170916383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).