2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide

C29H25N5O2S — CID 127048611

IUPAC2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)c1ccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)cc1
InChIInChI=1S/C29H25N5O2S/c1-29(2,3)20-11-8-18(9-12-20)23-15-34(33-32-23)16-27(35)31-28-30-24(17-37-28)19-10-13-26-22(14-19)21-6-4-5-7-25(21)36-26/h4-15,17H,16H2,1-3H3,(H,30,31,35)
InChIKeyWKKFGNFRPMLLQC-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.90
Rot. Bonds5

About 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide

2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 127048611) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
PubChem CID127048611
Molecular FormulaC29H25N5O2S
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC Name2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)c1ccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)cc1
InChIInChI=1S/C29H25N5O2S/c1-29(2,3)20-11-8-18(9-12-20)23-15-34(33-32-23)16-27(35)31-28-30-24(17-37-28)19-10-13-26-22(14-19)21-6-4-5-7-25(21)36-26/h4-15,17H,16H2,1-3H3,(H,30,31,35)
InChIKeyWKKFGNFRPMLLQC-UHFFFAOYSA-N
XLogP6.90
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-tert-Butyl-thiazol-2-yl)-2-[1-furan-2-ylmethyl-5-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-acetamide
CID 1451092
3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide
CID 71616538
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-phenylphenyl)triazol-1-yl]acetamide
CID 127048255
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 127048589
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(3-methoxyphenyl)triazol-1-yl]acetamide
CID 127048590
2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
CID 127048591
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(2,4-difluorophenyl)triazol-1-yl]acetamide
CID 127048592
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide
CID 127048942
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(2-phenylethyl)triazol-1-yl]acetamide
CID 127048943
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-hexyltriazol-1-yl)acetamide
CID 127048944
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-pentyltriazol-1-yl)acetamide
CID 127048945
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-propyltriazol-1-yl)acetamide
CID 127048946

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide (CID 127048611) is 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide is CC(C)(C)c1ccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is WKKFGNFRPMLLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S/c1-29(2,3)20-11-8-18(9-12-20)23-15-34(33-32-23)16-27(35)31-28-30-24(17-37-28)19-10-13-26-22(14-19)21-6-4-5-7-25(21)36-26/h4-15,17H,16H2,1-3H3,(H,30,31,35).
What are the key properties of 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 507.62 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 127048611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).