[5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C23H22FN5OS — CID 22259093

IUPAC[5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc2c(-c3nc(C(=O)N4CCN(C)CC4)c(-c4ccc(F)cc4)s3)[nH]nc12
InChIInChI=1S/C23H22FN5OS/c1-14-4-3-5-17-18(14)26-27-19(17)22-25-20(23(30)29-12-10-28(2)11-13-29)21(31-22)15-6-8-16(24)9-7-15/h3-9H,10-13H2,1-2H3,(H,26,27)
InChIKeyJUBGTOBXLFCRNQ-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.19
Rot. Bonds3

About [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22259093) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID22259093
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name[5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc2c(-c3nc(C(=O)N4CCN(C)CC4)c(-c4ccc(F)cc4)s3)[nH]nc12
InChIInChI=1S/C23H22FN5OS/c1-14-4-3-5-17-18(14)26-27-19(17)22-25-20(23(30)29-12-10-28(2)11-13-29)21(31-22)15-6-8-16(24)9-7-15/h3-9H,10-13H2,1-2H3,(H,26,27)
InChIKeyJUBGTOBXLFCRNQ-UHFFFAOYSA-N
XLogP4.19
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 22259093) is [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cccc2c(-c3nc(C(=O)N4CCN(C)CC4)c(-c4ccc(F)cc4)s3)[nH]nc12.
What is the InChIKey of [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JUBGTOBXLFCRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c1-14-4-3-5-17-18(14)26-27-19(17)22-25-20(23(30)29-12-10-28(2)11-13-29)21(31-22)15-6-8-16(24)9-7-15/h3-9H,10-13H2,1-2H3,(H,26,27).
What are the key properties of [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 435.53 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-(7-methyl-2H-indazol-3-yl)-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22259093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).