4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C19H23N3O2S — CID 90427035

IUPAC4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCSCC1
InChIInChI=1S/C19H23N3O2S/c1-11-17(12(2)24-22-11)14-8-15-16(10-21-19(15)20-9-14)18(23-3)13-4-6-25-7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,20,21)
InChIKeyRHPYGTAVXNJPSH-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.67
Rot. Bonds4

About 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90427035) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90427035
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCSCC1
InChIInChI=1S/C19H23N3O2S/c1-11-17(12(2)24-22-11)14-8-15-16(10-21-19(15)20-9-14)18(23-3)13-4-6-25-7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,20,21)
InChIKeyRHPYGTAVXNJPSH-UHFFFAOYSA-N
XLogP4.67
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 90427035) is 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCSCC1.
What is the InChIKey of 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is RHPYGTAVXNJPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-11-17(12(2)24-22-11)14-8-15-16(10-21-19(15)20-9-14)18(23-3)13-4-6-25-7-5-13/h8-10,13,18H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 357.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90427035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).