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

C25H26N4O3S — CID 175722436

IUPAC3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
SMILESCOc1c(C)cccc1-n1c(-c2cccc(C(=O)NCCCCn3cccn3)c2)csc1=O
InChIInChI=1S/C25H26N4O3S/c1-18-8-5-11-21(23(18)32-2)29-22(17-33-25(29)31)19-9-6-10-20(16-19)24(30)26-12-3-4-14-28-15-7-13-27-28/h5-11,13,15-17H,3-4,12,14H2,1-2H3,(H,26,30)
InChIKeyGXZSEHNEJVLTIP-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.29
Rot. Bonds9

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

3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide (PubChem CID 175722436) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide.

Molecular Properties

Compound Name3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
PubChem CID175722436
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
SMILESCOc1c(C)cccc1-n1c(-c2cccc(C(=O)NCCCCn3cccn3)c2)csc1=O
InChIInChI=1S/C25H26N4O3S/c1-18-8-5-11-21(23(18)32-2)29-22(17-33-25(29)31)19-9-6-10-20(16-19)24(30)26-12-3-4-14-28-15-7-13-27-28/h5-11,13,15-17H,3-4,12,14H2,1-2H3,(H,26,30)
InChIKeyGXZSEHNEJVLTIP-UHFFFAOYSA-N
XLogP4.29
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.29
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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Related Compounds

3-[3-(4-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide
CID 175722412
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
3,4,5-trimethoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394118
3-(methoxymethyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393677
4-[(2,6-dimethylphenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332359
N-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
3-[3-(5-fluoro-2-methoxyphenyl)-2-oxo-1,3-thiazol-4-yl]-N-[(E)-4-thiophen-2-ylbut-3-enyl]benzamide
CID 175369785
3-fluoro-4-methoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393720
3-[3-(4-chlorophenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-thiophen-2-ylbutyl)benzamide
CID 175369780
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
2,6-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 35525598
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
The IUPAC name of 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide (CID 175722436) is 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide.
What is the SMILES notation for 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
The canonical SMILES for 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide is COc1c(C)cccc1-n1c(-c2cccc(C(=O)NCCCCn3cccn3)c2)csc1=O.
What is the InChIKey of 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
The InChIKey is GXZSEHNEJVLTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-18-8-5-11-21(23(18)32-2)29-22(17-33-25(29)31)19-9-6-10-20(16-19)24(30)26-12-3-4-14-28-15-7-13-27-28/h5-11,13,15-17H,3-4,12,14H2,1-2H3,(H,26,30).
What are the key properties of 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide?
3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide has a molecular weight of 462.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-3-methylphenyl)-2-oxo-1,3-thiazol-4-yl]-N-(4-pyrazol-1-ylbutyl)benzamide is sourced from PubChem (CID 175722436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).