3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole

C21H25N3S — CID 86767165

IUPAC3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole
SMILESCSc1nn(-c2ccccc2)c2cc(CCC3CCNCC3)ccc12
InChIInChI=1S/C21H25N3S/c1-25-21-19-10-9-17(8-7-16-11-13-22-14-12-16)15-20(19)24(23-21)18-5-3-2-4-6-18/h2-6,9-10,15-16,22H,7-8,11-14H2,1H3
InChIKeyYOIFMPWEYIGVGF-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.68
Rot. Bonds5

About 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole

3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole (PubChem CID 86767165) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole
PubChem CID86767165
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole
SMILESCSc1nn(-c2ccccc2)c2cc(CCC3CCNCC3)ccc12
InChIInChI=1S/C21H25N3S/c1-25-21-19-10-9-17(8-7-16-11-13-22-14-12-16)15-20(19)24(23-21)18-5-3-2-4-6-18/h2-6,9-10,15-16,22H,7-8,11-14H2,1H3
InChIKeyYOIFMPWEYIGVGF-UHFFFAOYSA-N
XLogP4.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-(methylthio)-1-phenyl-1H-indazol-6-yl)piperidine-4-carboxamide
CID 49800098
3-Methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
CID 53494134
3-Methylsulfanyl-6-(1,2,3,6-tetrahydro-pyridin-4-yl)-1-m-tolyl-1H-indazole
CID 53494135
3-Methylsulfanyl-1-phenyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
CID 56659792
1-(4-Fluorophenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
CID 56659841
4-[3-Methylsulfanyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indazol-1-yl]aniline
CID 56659842
1-(3-Fluoro-phenyl)-3-methylsulfanyl-6-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indazole
CID 56666738
3-Methylsulfanyl-6-(1,2,3,6-tetrahydro-pyridin-4-yl)-1-p-tolyl-1H-indazole
CID 56670164
6-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-3-methylsulfanyl-1-phenylindazole
CID 56673627
3-Methylsulfanyl-1-phenyl-6-piperazin-1-ylindazole
CID 56680271
3-Methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
CID 56680332
N-(3-methylsulfanyl-1-phenylindazol-6-yl)piperidine-3-carboxamide
CID 56683597

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole?
The IUPAC name of 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole (CID 86767165) is 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole is CSc1nn(-c2ccccc2)c2cc(CCC3CCNCC3)ccc12.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole?
The InChIKey is YOIFMPWEYIGVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-25-21-19-10-9-17(8-7-16-11-13-22-14-12-16)15-20(19)24(23-21)18-5-3-2-4-6-18/h2-6,9-10,15-16,22H,7-8,11-14H2,1H3.
What are the key properties of 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole?
3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole has a molecular weight of 351.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-6-(2-piperidin-4-ylethyl)indazole is sourced from PubChem (CID 86767165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).