N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide

C25H26N4O3S — CID 24504449

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)cs2)cc1OC
InChIInChI=1S/C25H26N4O3S/c1-16-20(17(2)29(28-16)14-18-8-6-5-7-9-18)13-26-24(30)21-15-33-25(27-21)19-10-11-22(31-3)23(12-19)32-4/h5-12,15H,13-14H2,1-4H3,(H,26,30)
InChIKeyBXIFRYWYXQCNHX-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.62
Rot. Bonds8

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24504449) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24504449
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)cs2)cc1OC
InChIInChI=1S/C25H26N4O3S/c1-16-20(17(2)29(28-16)14-18-8-6-5-7-9-18)13-26-24(30)21-15-33-25(27-21)19-10-11-22(31-3)23(12-19)32-4/h5-12,15H,13-14H2,1-4H3,(H,26,30)
InChIKeyBXIFRYWYXQCNHX-UHFFFAOYSA-N
XLogP4.62
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 8944138
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(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367
N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
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CID 30468311
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
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2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide (CID 24504449) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)cs2)cc1OC.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BXIFRYWYXQCNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-16-20(17(2)29(28-16)14-18-8-6-5-7-9-18)13-26-24(30)21-15-33-25(27-21)19-10-11-22(31-3)23(12-19)32-4/h5-12,15H,13-14H2,1-4H3,(H,26,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24504449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).