5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole

C23H23FN4S — CID 69059888

IUPAC5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole
SMILESCc1csc(C(c2cc(-c3ccc4[nH]ncc4c3)ccc2F)N2CCNCC2)c1
InChIInChI=1S/C23H23FN4S/c1-15-10-22(29-14-15)23(28-8-6-25-7-9-28)19-12-17(2-4-20(19)24)16-3-5-21-18(11-16)13-26-27-21/h2-5,10-14,23,25H,6-9H2,1H3,(H,26,27)
InChIKeySPLFULOIIOCPQO-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.73
Rot. Bonds4

About 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole

5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole (PubChem CID 69059888) has the molecular formula C23H23FN4S and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole.

Molecular Properties

Compound Name5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole
PubChem CID69059888
Molecular FormulaC23H23FN4S
Molecular Weight406.53 g/mol
Exact Mass406.16
IUPAC Name5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole
SMILESCc1csc(C(c2cc(-c3ccc4[nH]ncc4c3)ccc2F)N2CCNCC2)c1
InChIInChI=1S/C23H23FN4S/c1-15-10-22(29-14-15)23(28-8-6-25-7-9-28)19-12-17(2-4-20(19)24)16-3-5-21-18(11-16)13-26-27-21/h2-5,10-14,23,25H,6-9H2,1H3,(H,26,27)
InChIKeySPLFULOIIOCPQO-UHFFFAOYSA-N
XLogP4.73
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole?
The IUPAC name of 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole (CID 69059888) is 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole.
What is the SMILES notation for 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole?
The canonical SMILES for 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole is Cc1csc(C(c2cc(-c3ccc4[nH]ncc4c3)ccc2F)N2CCNCC2)c1.
What is the InChIKey of 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole?
The InChIKey is SPLFULOIIOCPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4S/c1-15-10-22(29-14-15)23(28-8-6-25-7-9-28)19-12-17(2-4-20(19)24)16-3-5-21-18(11-16)13-26-27-21/h2-5,10-14,23,25H,6-9H2,1H3,(H,26,27).
What are the key properties of 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole?
5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole has a molecular weight of 406.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole is sourced from PubChem (CID 69059888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).