N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide

C21H20BrN3O2S — CID 55581854

IUPACN-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)Cc2csc(-c3cccc(Br)c3)n2)c1
InChIInChI=1S/C21H20BrN3O2S/c1-13(15-5-4-8-18(10-15)24-14(2)26)23-20(27)11-19-12-28-21(25-19)16-6-3-7-17(22)9-16/h3-10,12-13H,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyZHEJYQHUJSSLNR-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.95
Rot. Bonds6

About N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide

N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 55581854) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID55581854
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)Cc2csc(-c3cccc(Br)c3)n2)c1
InChIInChI=1S/C21H20BrN3O2S/c1-13(15-5-4-8-18(10-15)24-14(2)26)23-20(27)11-19-12-28-21(25-19)16-6-3-7-17(22)9-16/h3-10,12-13H,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyZHEJYQHUJSSLNR-UHFFFAOYSA-N
XLogP4.95
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-acetamidophenyl)-1,3-thiazol-4-yl]-N-butan-2-ylacetamide
CID 110342259
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
CID 55513472
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
N-[3-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55537490
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
N-[1-(3-acetamidophenyl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 55585745
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-methylphenyl)acetamide
CID 30267673
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 55812136
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 40843139
N-[1-(3-chlorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205987
N-(3-acetamidophenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204752

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide (CID 55581854) is N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide is CC(=O)Nc1cccc(C(C)NC(=O)Cc2csc(-c3cccc(Br)c3)n2)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is ZHEJYQHUJSSLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-13(15-5-4-8-18(10-15)24-14(2)26)23-20(27)11-19-12-28-21(25-19)16-6-3-7-17(22)9-16/h3-10,12-13H,11H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?
N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 458.38 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 55581854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).