3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole

C23H29N5S — CID 53494134

IUPAC3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12
InChIInChI=1S/C23H29N5S/c1-29-23-21-8-7-20(17-22(21)28(25-23)19-5-3-2-4-6-19)27-15-13-26(14-16-27)18-9-11-24-12-10-18/h2-8,17-18,24H,9-16H2,1H3
InChIKeyWEKPXLRLBNJBOA-UHFFFAOYSA-N
MW407.59 g/mol
LogP3.62
Rot. Bonds4

About 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole

3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole (PubChem CID 53494134) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
PubChem CID53494134
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12
InChIInChI=1S/C23H29N5S/c1-29-23-21-8-7-20(17-22(21)28(25-23)19-5-3-2-4-6-19)27-15-13-26(14-16-27)18-9-11-24-12-10-18/h2-8,17-18,24H,9-16H2,1H3
InChIKeyWEKPXLRLBNJBOA-UHFFFAOYSA-N
XLogP3.62
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole?
The IUPAC name of 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole (CID 53494134) is 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole is CSc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole?
The InChIKey is WEKPXLRLBNJBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-29-23-21-8-7-20(17-22(21)28(25-23)19-5-3-2-4-6-19)27-15-13-26(14-16-27)18-9-11-24-12-10-18/h2-8,17-18,24H,9-16H2,1H3.
What are the key properties of 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole?
3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole has a molecular weight of 407.59 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole is sourced from PubChem (CID 53494134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).