3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide

C28H36N6O2S — CID 138725351

About 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide

3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide (PubChem CID 138725351) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide
• PubChem CID: 138725351
• Molecular Formula: C28H36N6O2S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.26
• IUPAC Name: 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide
• SMILES: Cc1c(-c2[nH]c3ccc(C4CCC(N5CCCS(=O)(=O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C28H36N6O2S/c1-17(2)25-26(22-14-34-28(29-15-30-34)19(4)18(22)3)32-24-11-10-23(31-27(24)25)20-6-8-21(9-7-20)33-12-5-13-37(35,36)16-33/h10-11,14-15,17,20-21,32H,5-9,12-13,16H2,1-4H3
• InChIKey: YLFBYKAKLOBJBJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide?

The IUPAC name of 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide (CID 138725351) is 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide.

What is the SMILES notation for 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide?

The canonical SMILES for 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide is Cc1c(-c2[nH]c3ccc(C4CCC(N5CCCS(=O)(=O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide?

The InChIKey is YLFBYKAKLOBJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-17(2)25-26(22-14-34-28(29-15-30-34)19(4)18(22)3)32-24-11-10-23(31-27(24)25)20-6-8-21(9-7-20)33-12-5-13-37(35,36)16-33/h10-11,14-15,17,20-21,32H,5-9,12-13,16H2,1-4H3.

What are the key properties of 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide?

3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide has a molecular weight of 520.70 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide is sourced from PubChem (CID 138725351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).