3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide

C24H23FN4O3S — CID 175722412

IUPAC3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
SMILESCOc1cc(F)ccc1-n1c(-c2cccc(C(=O)NCCCCn3cccn3)c2)csc1=O
InChIInChI=1S/C24H23FN4O3S/c1-32-22-15-19(25)8-9-20(22)29-21(16-33-24(29)31)17-6-4-7-18(14-17)23(30)26-10-2-3-12-28-13-5-11-27-28/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,26,30)
InChIKeyMBHDGWPYQPBDCC-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.12
Rot. Bonds9

About 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide

3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide (PubChem CID 175722412) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide.

Molecular Properties

Compound Name3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
PubChem CID175722412
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
SMILESCOc1cc(F)ccc1-n1c(-c2cccc(C(=O)NCCCCn3cccn3)c2)csc1=O
InChIInChI=1S/C24H23FN4O3S/c1-32-22-15-19(25)8-9-20(22)29-21(16-33-24(29)31)17-6-4-7-18(14-17)23(30)26-10-2-3-12-28-13-5-11-27-28/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,26,30)
InChIKeyMBHDGWPYQPBDCC-UHFFFAOYSA-N
XLogP4.12
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
The IUPAC name of 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide (CID 175722412) is 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide.
What is the SMILES notation for 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
The canonical SMILES for 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide is COc1cc(F)ccc1-n1c(-c2cccc(C(=O)NCCCCn3cccn3)c2)csc1=O.
What is the InChIKey of 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
The InChIKey is MBHDGWPYQPBDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-32-22-15-19(25)8-9-20(22)29-21(16-33-24(29)31)17-6-4-7-18(14-17)23(30)26-10-2-3-12-28-13-5-11-27-28/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,26,30).
What are the key properties of 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide has a molecular weight of 466.54 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide is sourced from PubChem (CID 175722412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).