3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole

C19H21N3OS — CID 56670113

IUPAC3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole
SMILESCSc1nn(-c2ccccc2)c2cc(OC3CCNCC3)ccc12
InChIInChI=1S/C19H21N3OS/c1-24-19-17-8-7-16(23-15-9-11-20-12-10-15)13-18(17)22(21-19)14-5-3-2-4-6-14/h2-8,13,15,20H,9-12H2,1H3
InChIKeyKJTKWSSZJXVTMQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.88
Rot. Bonds4

About 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole

3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole (PubChem CID 56670113) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole
PubChem CID56670113
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole
SMILESCSc1nn(-c2ccccc2)c2cc(OC3CCNCC3)ccc12
InChIInChI=1S/C19H21N3OS/c1-24-19-17-8-7-16(23-15-9-11-20-12-10-15)13-18(17)22(21-19)14-5-3-2-4-6-14/h2-8,13,15,20H,9-12H2,1H3
InChIKeyKJTKWSSZJXVTMQ-UHFFFAOYSA-N
XLogP3.88
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole?
The IUPAC name of 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole (CID 56670113) is 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole is CSc1nn(-c2ccccc2)c2cc(OC3CCNCC3)ccc12.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole?
The InChIKey is KJTKWSSZJXVTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-24-19-17-8-7-16(23-15-9-11-20-12-10-15)13-18(17)22(21-19)14-5-3-2-4-6-14/h2-8,13,15,20H,9-12H2,1H3.
What are the key properties of 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole?
3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole has a molecular weight of 339.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-6-piperidin-4-yloxyindazole is sourced from PubChem (CID 56670113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).