4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide

C19H23N3O3S — CID 90427199

IUPAC4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide
SMILESCOC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCS(=O)CC1
InChIInChI=1S/C19H23N3O3S/c1-11-17(12(2)25-22-11)14-8-15-16(10-21-19(15)20-9-14)18(24-3)13-4-6-26(23)7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,20,21)
InChIKeyBKHKPTMENAUVKX-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.68
Rot. Bonds4

About 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide

4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide (PubChem CID 90427199) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide.

Molecular Properties

Compound Name4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide
PubChem CID90427199
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide
SMILESCOC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCS(=O)CC1
InChIInChI=1S/C19H23N3O3S/c1-11-17(12(2)25-22-11)14-8-15-16(10-21-19(15)20-9-14)18(24-3)13-4-6-26(23)7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,20,21)
InChIKeyBKHKPTMENAUVKX-UHFFFAOYSA-N
XLogP3.68
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide?
The IUPAC name of 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide (CID 90427199) is 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide.
What is the SMILES notation for 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide?
The canonical SMILES for 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide is COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCS(=O)CC1.
What is the InChIKey of 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide?
The InChIKey is BKHKPTMENAUVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-11-17(12(2)25-22-11)14-8-15-16(10-21-19(15)20-9-14)18(24-3)13-4-6-26(23)7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide?
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide has a molecular weight of 373.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide is sourced from PubChem (CID 90427199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).