N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide

C20H16BrN3O2S — CID 108805976

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
SMILESCc1cc(C)c2c(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)noc2c1
InChIInChI=1S/C20H16BrN3O2S/c1-11-7-12(2)19-15(24-26-17(19)8-11)9-18(25)23-20-22-16(10-27-20)13-3-5-14(21)6-4-13/h3-8,10H,9H2,1-2H3,(H,22,23,25)
InChIKeyHEBRQRAMEOBTCL-UHFFFAOYSA-N
MW442.34 g/mol
LogP5.51
Rot. Bonds4

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide (PubChem CID 108805976) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
PubChem CID108805976
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
SMILESCc1cc(C)c2c(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)noc2c1
InChIInChI=1S/C20H16BrN3O2S/c1-11-7-12(2)19-15(24-26-17(19)8-11)9-18(25)23-20-22-16(10-27-20)13-3-5-14(21)6-4-13/h3-8,10H,9H2,1-2H3,(H,22,23,25)
InChIKeyHEBRQRAMEOBTCL-UHFFFAOYSA-N
XLogP5.51
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108726619
N-(4-bromo-2-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805970
2-(1,2-benzoxazol-3-yl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8927472
2-(4-bromophenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7915491
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805971
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 108806066
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 1183685
2-(4-bromophenyl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4673905
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3986058
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 16849308
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 108794428

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide (CID 108805976) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide is Cc1cc(C)c2c(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)noc2c1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?
The InChIKey is HEBRQRAMEOBTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-11-7-12(2)19-15(24-26-17(19)8-11)9-18(25)23-20-22-16(10-27-20)13-3-5-14(21)6-4-13/h3-8,10H,9H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide has a molecular weight of 442.34 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 108805976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).