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

C24H25N3O5S2 — CID 90426384

IUPAC4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O5S2/c1-16-23(17(2)32-26-16)19-13-22-20(12-18-8-10-33(28,29)11-9-18)15-27(24(22)25-14-19)34(30,31)21-6-4-3-5-7-21/h3-7,13-15,18H,8-12H2,1-2H3
InChIKeyIIQWEYMVXKOGRG-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.91
Rot. Bonds5

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

4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (PubChem CID 90426384) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
PubChem CID90426384
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O5S2/c1-16-23(17(2)32-26-16)19-13-22-20(12-18-8-10-33(28,29)11-9-18)15-27(24(22)25-14-19)34(30,31)21-6-4-3-5-7-21/h3-7,13-15,18H,8-12H2,1-2H3
InChIKeyIIQWEYMVXKOGRG-UHFFFAOYSA-N
XLogP3.91
TPSA112.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (CID 90426384) is 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide is Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The InChIKey is IIQWEYMVXKOGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-16-23(17(2)32-26-16)19-13-22-20(12-18-8-10-33(28,29)11-9-18)15-27(24(22)25-14-19)34(30,31)21-6-4-3-5-7-21/h3-7,13-15,18H,8-12H2,1-2H3.
What are the key properties of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide has a molecular weight of 499.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 90426384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).