2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide

C22H22BrN3O2S — CID 134044674

IUPAC2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C22H22BrN3O2S/c1-14(2)12-24-21(28)18-8-3-4-9-19(18)26-20(27)11-17-13-29-22(25-17)15-6-5-7-16(23)10-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyLIQODKYVXNXUGK-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.14
Rot. Bonds7

About 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide

2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 134044674) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID134044674
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Name2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C22H22BrN3O2S/c1-14(2)12-24-21(28)18-8-3-4-9-19(18)26-20(27)11-17-13-29-22(25-17)15-6-5-7-16(23)10-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyLIQODKYVXNXUGK-UHFFFAOYSA-N
XLogP5.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 43029721
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-thiophen-2-ylphenyl)acetamide
CID 24568091
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34759291
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16560695
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 55507894
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
2-[[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-ethylbenzamide
CID 35361449
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide (CID 134044674) is 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccccc1NC(=O)Cc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is LIQODKYVXNXUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-14(2)12-24-21(28)18-8-3-4-9-19(18)26-20(27)11-17-13-29-22(25-17)15-6-5-7-16(23)10-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide?
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 472.41 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 134044674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).