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

C18H21N3O3S — CID 90425675

IUPAC4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C18H21N3O3S/c1-11-17(12(2)24-21-11)15-8-16-14(9-19-18(16)20-10-15)7-13-3-5-25(22,23)6-4-13/h8-10,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyUKWDXPLNQOOLJA-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.20
Rot. Bonds3

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

4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (PubChem CID 90425675) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
PubChem CID90425675
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C18H21N3O3S/c1-11-17(12(2)24-21-11)15-8-16-14(9-19-18(16)20-10-15)7-13-3-5-25(22,23)6-4-13/h8-10,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyUKWDXPLNQOOLJA-UHFFFAOYSA-N
XLogP3.20
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.20
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]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (CID 90425675) is 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide is Cc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1.
What is the InChIKey of 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The InChIKey is UKWDXPLNQOOLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11-17(12(2)24-21-11)15-8-16-14(9-19-18(16)20-10-15)7-13-3-5-25(22,23)6-4-13/h8-10,13H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide has a molecular weight of 359.45 g/mol, XLogP of 3.20, 3 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]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 90425675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).