4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide

C26H33N7O3S — CID 138686333

IUPAC4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(C5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C26H33N7O3S/c1-17(2)23-24(18-14-21(36-3)26-27-16-28-33(26)15-18)29-20-4-5-22(30-25(20)23)32-10-8-31(9-11-32)19-6-12-37(34,35)13-7-19/h4-5,14-17,19,29H,6-13H2,1-3H3
InChIKeyDRVVLCCCWQLMRT-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.10
Rot. Bonds5

About 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide

4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide (PubChem CID 138686333) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide
PubChem CID138686333
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(C5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C26H33N7O3S/c1-17(2)23-24(18-14-21(36-3)26-27-16-28-33(26)15-18)29-20-4-5-22(30-25(20)23)32-10-8-31(9-11-32)19-6-12-37(34,35)13-7-19/h4-5,14-17,19,29H,6-13H2,1-3H3
InChIKeyDRVVLCCCWQLMRT-UHFFFAOYSA-N
XLogP3.10
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide (CID 138686333) is 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide is COc1cc(-c2[nH]c3ccc(N4CCN(C5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide?
The InChIKey is DRVVLCCCWQLMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-17(2)23-24(18-14-21(36-3)26-27-16-28-33(26)15-18)29-20-4-5-22(30-25(20)23)32-10-8-31(9-11-32)19-6-12-37(34,35)13-7-19/h4-5,14-17,19,29H,6-13H2,1-3H3.
What are the key properties of 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide?
4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide has a molecular weight of 523.66 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 138686333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).