N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide

C21H20Cl2N2OS — CID 71617406

IUPACN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2ccccc2Cl)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-21(2,3)18-17(12-13-8-10-14(22)11-9-13)27-20(24-18)25-19(26)15-6-4-5-7-16(15)23/h4-11H,12H2,1-3H3,(H,24,25,26)
InChIKeyIMWPAXBIJDNZME-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.59
Rot. Bonds4

About N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide

N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide (PubChem CID 71617406) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
PubChem CID71617406
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC NameN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2ccccc2Cl)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-21(2,3)18-17(12-13-8-10-14(22)11-9-13)27-20(24-18)25-19(26)15-6-4-5-7-16(15)23/h4-11H,12H2,1-3H3,(H,24,25,26)
InChIKeyIMWPAXBIJDNZME-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

N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 141313770
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
CID 141313772
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71617410
2-chloro-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836464
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-1,3-thiazol-2-amine
CID 57329835
N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 141338934
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-3,5-dinitrobenzamide
CID 141313779
N-[4-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 174683490
4-tert-butyl-N-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 57329668
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine
CID 141234580

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide (CID 71617406) is N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide is CC(C)(C)c1nc(NC(=O)c2ccccc2Cl)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide?
The InChIKey is IMWPAXBIJDNZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c1-21(2,3)18-17(12-13-8-10-14(22)11-9-13)27-20(24-18)25-19(26)15-6-4-5-7-16(15)23/h4-11H,12H2,1-3H3,(H,24,25,26).
What are the key properties of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide?
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide 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-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 71617406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).