2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide

C25H27N5OS — CID 20684082

IUPAC2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide
SMILESCN(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H27N5OS/c1-25(2,3)18-10-6-17(7-11-18)22-27-20(16-8-12-19(13-9-16)30(4)5)21(28-22)23(31)29-24-26-14-15-32-24/h6-15H,1-5H3,(H,27,28)(H,26,29,31)
InChIKeyJZEDMSHJCIKCMH-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.82
Rot. Bonds5

About 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide

2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide (PubChem CID 20684082) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide
PubChem CID20684082
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide
SMILESCN(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2C(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H27N5OS/c1-25(2,3)18-10-6-17(7-11-18)22-27-20(16-8-12-19(13-9-16)30(4)5)21(28-22)23(31)29-24-26-14-15-32-24/h6-15H,1-5H3,(H,27,28)(H,26,29,31)
InChIKeyJZEDMSHJCIKCMH-UHFFFAOYSA-N
XLogP5.82
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide (CID 20684082) is 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide is CN(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2C(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide?
The InChIKey is JZEDMSHJCIKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-25(2,3)18-10-6-17(7-11-18)22-27-20(16-8-12-19(13-9-16)30(4)5)21(28-22)23(31)29-24-26-14-15-32-24/h6-15H,1-5H3,(H,27,28)(H,26,29,31).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide?
2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-(dimethylamino)phenyl]-N-(1,3-thiazol-2-yl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 20684082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).