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]cyclohexyl]-1,4-thiazinane 1,1-dioxide

C27H34N6O3S — CID 138725220

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]cyclohexyl]-1,4-thiazinane 1,1-dioxide
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(N5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C27H34N6O3S/c1-17(2)24-25(19-14-23(36-3)27-28-16-29-33(27)15-19)31-22-9-8-21(30-26(22)24)18-4-6-20(7-5-18)32-10-12-37(34,35)13-11-32/h8-9,14-18,20,31H,4-7,10-13H2,1-3H3
InChIKeyBOERHUSQTWJESP-UHFFFAOYSA-N
MW522.68 g/mol
LogP4.16
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]cyclohexyl]-1,4-thiazinane 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]cyclohexyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 138725220) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 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]cyclohexyl]-1,4-thiazinane 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]cyclohexyl]-1,4-thiazinane 1,1-dioxide
PubChem CID138725220
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
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]cyclohexyl]-1,4-thiazinane 1,1-dioxide
SMILESCOc1cc(-c2[nH]c3ccc(C4CCC(N5CCS(=O)(=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C27H34N6O3S/c1-17(2)24-25(19-14-23(36-3)27-28-16-29-33(27)15-19)31-22-9-8-21(30-26(22)24)18-4-6-20(7-5-18)32-10-12-37(34,35)13-11-32/h8-9,14-18,20,31H,4-7,10-13H2,1-3H3
InChIKeyBOERHUSQTWJESP-UHFFFAOYSA-N
XLogP4.16
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]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-(8-methoxy-[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-(8-methoxy-[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 138725220) 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]cyclohexyl]-1,4-thiazinane 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]cyclohexyl]-1,4-thiazinane 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]cyclohexyl]-1,4-thiazinane 1,1-dioxide is COc1cc(-c2[nH]c3ccc(C4CCC(N5CCS(=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]cyclohexyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BOERHUSQTWJESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-17(2)24-25(19-14-23(36-3)27-28-16-29-33(27)15-19)31-22-9-8-21(30-26(22)24)18-4-6-20(7-5-18)32-10-12-37(34,35)13-11-32/h8-9,14-18,20,31H,4-7,10-13H2,1-3H3.
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]cyclohexyl]-1,4-thiazinane 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]cyclohexyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 522.68 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]cyclohexyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 138725220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).