6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole

C19H20N4S — CID 56673627

IUPAC6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CC4CC3CN4)ccc12
InChIInChI=1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3
InChIKeyAPSCWJDGECPZFG-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.30
Rot. Bonds3

About 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole

6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole (PubChem CID 56673627) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole.

Molecular Properties

Compound Name6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole
PubChem CID56673627
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CC4CC3CN4)ccc12
InChIInChI=1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3
InChIKeyAPSCWJDGECPZFG-UHFFFAOYSA-N
XLogP3.30
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole?
The IUPAC name of 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole (CID 56673627) is 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole.
What is the SMILES notation for 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole?
The canonical SMILES for 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole is CSc1nn(-c2ccccc2)c2cc(N3CC4CC3CN4)ccc12.
What is the InChIKey of 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole?
The InChIKey is APSCWJDGECPZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3.
What are the key properties of 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole?
6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole has a molecular weight of 336.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole is sourced from PubChem (CID 56673627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).