4-[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]-1,4-thiazinane 1,1-dioxide

C28H36N6O2S — CID 138686611

IUPAC4-[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]-1,4-thiazinane 1,1-dioxide
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-17(2)25-26(22-15-34-28(29-16-30-34)19(4)18(22)3)32-24-10-9-23(31-27(24)25)20-5-7-21(8-6-20)33-11-13-37(35,36)14-12-33/h9-10,15-17,20-21,32H,5-8,11-14H2,1-4H3
InChIKeyQUOUHOVGOUVQBE-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.77
Rot. Bonds4

About 4-[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]-1,4-thiazinane 1,1-dioxide

4-[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]-1,4-thiazinane 1,1-dioxide (PubChem CID 138686611) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 4-[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]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[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]-1,4-thiazinane 1,1-dioxide
PubChem CID138686611
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC Name4-[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]-1,4-thiazinane 1,1-dioxide
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-17(2)25-26(22-15-34-28(29-16-30-34)19(4)18(22)3)32-24-10-9-23(31-27(24)25)20-5-7-21(8-6-20)33-11-13-37(35,36)14-12-33/h9-10,15-17,20-21,32H,5-8,11-14H2,1-4H3
InChIKeyQUOUHOVGOUVQBE-UHFFFAOYSA-N
XLogP4.77
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[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]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[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]-1,4-thiazinane 1,1-dioxide (CID 138686611) is 4-[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]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[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]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[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]-1,4-thiazinane 1,1-dioxide is Cc1c(-c2[nH]c3ccc(C4CCC(N5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 4-[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]-1,4-thiazinane 1,1-dioxide?
The InChIKey is QUOUHOVGOUVQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-17(2)25-26(22-15-34-28(29-16-30-34)19(4)18(22)3)32-24-10-9-23(31-27(24)25)20-5-7-21(8-6-20)33-11-13-37(35,36)14-12-33/h9-10,15-17,20-21,32H,5-8,11-14H2,1-4H3.
What are the key properties of 4-[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]-1,4-thiazinane 1,1-dioxide?
4-[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]-1,4-thiazinane 1,1-dioxide has a molecular weight of 520.70 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 138686611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).