1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea

C24H26FN5OS — CID 59251035

IUPAC1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea
SMILESCC(C)(CNC(=O)Nc1nccs1)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FN5OS/c1-23(2,15-27-21(31)29-22-26-11-12-32-22)24(3,4)17-5-10-20-16(13-17)14-28-30(20)19-8-6-18(25)7-9-19/h5-14H,15H2,1-4H3,(H2,26,27,29,31)
InChIKeyZPAZWJKPAHCPCA-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.75
Rot. Bonds6

About 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea

1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 59251035) has the molecular formula C24H26FN5OS and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID59251035
Molecular FormulaC24H26FN5OS
Molecular Weight451.57 g/mol
Exact Mass451.18
IUPAC Name1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea
SMILESCC(C)(CNC(=O)Nc1nccs1)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FN5OS/c1-23(2,15-27-21(31)29-22-26-11-12-32-22)24(3,4)17-5-10-20-16(13-17)14-28-30(20)19-8-6-18(25)7-9-19/h5-14H,15H2,1-4H3,(H2,26,27,29,31)
InChIKeyZPAZWJKPAHCPCA-UHFFFAOYSA-N
XLogP5.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea (CID 59251035) is 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea is CC(C)(CNC(=O)Nc1nccs1)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is ZPAZWJKPAHCPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS/c1-23(2,15-27-21(31)29-22-26-11-12-32-22)24(3,4)17-5-10-20-16(13-17)14-28-30(20)19-8-6-18(25)7-9-19/h5-14H,15H2,1-4H3,(H2,26,27,29,31).
What are the key properties of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea?
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 451.57 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 59251035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).