N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide

C22H22ClN3O2S — CID 46539791

IUPACN-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-22(2,3)26-20(28)14-8-10-15(11-9-14)24-19(27)12-16-13-29-21(25-16)17-6-4-5-7-18(17)23/h4-11,13H,12H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyBVHLFWPOQOTORO-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.17
Rot. Bonds5

About N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide

N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide (PubChem CID 46539791) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
PubChem CID46539791
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC NameN-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-22(2,3)26-20(28)14-8-10-15(11-9-14)24-19(27)12-16-13-29-21(25-16)17-6-4-5-7-18(17)23/h4-11,13H,12H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyBVHLFWPOQOTORO-UHFFFAOYSA-N
XLogP5.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 31013767
N-(2-amino-2-methylpropyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119627873
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 7667740
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide
CID 31013739
N-[4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide
CID 55732643
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7668155
N-methyl-4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzamide
CID 9164577
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 78823470
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[4-(1H-imidazol-2-yl)phenyl]acetamide
CID 60613183
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methoxyacetamide
CID 51279381
N-[1-(2-chlorophenyl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 43031352

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide?
The IUPAC name of N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide (CID 46539791) is N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide?
The canonical SMILES for N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide is CC(C)(C)NC(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide?
The InChIKey is BVHLFWPOQOTORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-22(2,3)26-20(28)14-8-10-15(11-9-14)24-19(27)12-16-13-29-21(25-16)17-6-4-5-7-18(17)23/h4-11,13H,12H2,1-3H3,(H,24,27)(H,26,28).
What are the key properties of N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide?
N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide has a molecular weight of 427.96 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide is sourced from PubChem (CID 46539791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).