4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole

C22H22FN4S+ — CID 9421386

IUPAC4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
SMILESC[NH+]1CCN(c2nc(-c3c(-c4ccc(F)cc4)[nH]c4ccccc34)cs2)CC1
InChIInChI=1S/C22H21FN4S/c1-26-10-12-27(13-11-26)22-25-19(14-28-22)20-17-4-2-3-5-18(17)24-21(20)15-6-8-16(23)9-7-15/h2-9,14,24H,10-13H2,1H3/p+1
InChIKeySQEJFLXZNCAVRF-UHFFFAOYSA-O
MW393.51 g/mol
LogP3.43
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole

4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole (PubChem CID 9421386) has the molecular formula C22H22FN4S+ and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
PubChem CID9421386
Molecular FormulaC22H22FN4S+
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
SMILESC[NH+]1CCN(c2nc(-c3c(-c4ccc(F)cc4)[nH]c4ccccc34)cs2)CC1
InChIInChI=1S/C22H21FN4S/c1-26-10-12-27(13-11-26)22-25-19(14-28-22)20-17-4-2-3-5-18(17)24-21(20)15-6-8-16(23)9-7-15/h2-9,14,24H,10-13H2,1H3/p+1
InChIKeySQEJFLXZNCAVRF-UHFFFAOYSA-O
XLogP3.43
TPSA36.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The IUPAC name of 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole (CID 9421386) is 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The canonical SMILES for 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole is C[NH+]1CCN(c2nc(-c3c(-c4ccc(F)cc4)[nH]c4ccccc34)cs2)CC1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
The InChIKey is SQEJFLXZNCAVRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21FN4S/c1-26-10-12-27(13-11-26)22-25-19(14-28-22)20-17-4-2-3-5-18(17)24-21(20)15-6-8-16(23)9-7-15/h2-9,14,24H,10-13H2,1H3/p+1.
What are the key properties of 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole?
4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole has a molecular weight of 393.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole is sourced from PubChem (CID 9421386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).