5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole

C20H18N4O3S — CID 68717284

IUPAC5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole
SMILESCC1CC(c2cn(S(=O)(=O)c3ccc4oncc4c3)c3cccnc23)=CCN1
InChIInChI=1S/C20H18N4O3S/c1-13-9-14(6-8-21-13)17-12-24(18-3-2-7-22-20(17)18)28(25,26)16-4-5-19-15(10-16)11-23-27-19/h2-7,10-13,21H,8-9H2,1H3
InChIKeyNWKRTOAROVJLOL-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.18
Rot. Bonds3

About 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole

5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole (PubChem CID 68717284) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole.

Molecular Properties

Compound Name5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole
PubChem CID68717284
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole
SMILESCC1CC(c2cn(S(=O)(=O)c3ccc4oncc4c3)c3cccnc23)=CCN1
InChIInChI=1S/C20H18N4O3S/c1-13-9-14(6-8-21-13)17-12-24(18-3-2-7-22-20(17)18)28(25,26)16-4-5-19-15(10-16)11-23-27-19/h2-7,10-13,21H,8-9H2,1H3
InChIKeyNWKRTOAROVJLOL-UHFFFAOYSA-N
XLogP3.18
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole?
The IUPAC name of 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole (CID 68717284) is 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole.
What is the SMILES notation for 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole?
The canonical SMILES for 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole is CC1CC(c2cn(S(=O)(=O)c3ccc4oncc4c3)c3cccnc23)=CCN1.
What is the InChIKey of 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole?
The InChIKey is NWKRTOAROVJLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-9-14(6-8-21-13)17-12-24(18-3-2-7-22-20(17)18)28(25,26)16-4-5-19-15(10-16)11-23-27-19/h2-7,10-13,21H,8-9H2,1H3.
What are the key properties of 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole?
5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole has a molecular weight of 394.46 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1,2-benzoxazole is sourced from PubChem (CID 68717284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).