N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide

C21H20Cl2N2OS — CID 11742813

IUPACN-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-21(2,3)13-7-9-14(10-8-13)24-20(26)18-12-27-19(25-18)11-15-16(22)5-4-6-17(15)23/h4-10,12H,11H2,1-3H3,(H,24,26)
InChIKeyLDYGVEHRCVNLER-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.59
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide

N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 11742813) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID11742813
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC NameN-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-21(2,3)13-7-9-14(10-8-13)24-20(26)18-12-27-19(25-18)11-15-16(22)5-4-6-17(15)23/h4-10,12H,11H2,1-3H3,(H,24,26)
InChIKeyLDYGVEHRCVNLER-UHFFFAOYSA-N
XLogP6.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-N-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 21039706
2-benzyl-N-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 1472600
N-(4-chlorophenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 2744454
2-[(2,6-dichlorophenyl)methyl]-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9977742
N-(4-cyanophenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 10000307
2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 10477833
N-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 10478504
2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 44405334
2-benzyl-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 3783920
2-[(2,6-dichlorophenyl)methyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 10072184
2-[(2,6-dichlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 10363943
2-[(2,6-dichlorophenyl)methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 2743908

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 11742813) is N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LDYGVEHRCVNLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c1-21(2,3)13-7-9-14(10-8-13)24-20(26)18-12-27-19(25-18)11-15-16(22)5-4-6-17(15)23/h4-10,12H,11H2,1-3H3,(H,24,26).
What are the key properties of N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11742813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).