4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C69H80N12O10S3 — CID 158011663

About 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-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 158011663) has the molecular formula C69H80N12O10S3 and a molecular weight of 1333.67 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 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-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: 158011663
• Molecular Formula: C69H80N12O10S3
• Molecular Weight: 1333.67 g/mol
• Exact Mass: 1332.53
• IUPAC Name: 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCS(=O)(=O)CC1.COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCS(=O)CC1.COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCSCC1.Cc1noc(C)c1-c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C19H23N3O4S.C19H23N3O3S.C19H23N3O2S.C12H11N3O/c1-11-17(12(2)26-22-11)14-8-15-16(10-21-19(15)20-9-14)18(25-3)13-4-6-27(23,24)7-5-13;1-11-17(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;1-11-17(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;1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h8-10,13,18H,4-7H2,1-3H3,(H,20,21);8-10,13,18H,4-7H2,1-3H3,(H,20,21);8-10,13,18H,4-7H2,1-3H3,(H,20,21);3-6H,1-2H3,(H,13,14)
• InChIKey: FEYPGBHFMCGBSP-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 297.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.67
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;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-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 158011663) is 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;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-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;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-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;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)C1CCS(=O)(=O)CC1.COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCS(=O)CC1.COC(c1c[nH]c2ncc(-c3c(C)noc3C)cc12)C1CCSCC1.Cc1noc(C)c1-c1cnc2[nH]ccc2c1.

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 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is FEYPGBHFMCGBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S.C19H23N3O3S.C19H23N3O2S.C12H11N3O/c1-11-17(12(2)26-22-11)14-8-15-16(10-21-19(15)20-9-14)18(25-3)13-4-6-27(23,24)7-5-13;1-11-17(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;1-11-17(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;1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h8-10,13,18H,4-7H2,1-3H3,(H,20,21);8-10,13,18H,4-7H2,1-3H3,(H,20,21);8-10,13,18H,4-7H2,1-3H3,(H,20,21);3-6H,1-2H3,(H,13,14).

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 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;4-[3-[methoxy(thian-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?

4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-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 1333.67 g/mol, XLogP of 14.53, 13 rotatable bonds, 4 hydrogen bond donors, and 19 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 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]thiane 1-oxide;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;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 158011663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).