N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide

C18H18BrN3O2S — CID 91680781

IUPACN-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)cc1
InChIInChI=1S/C18H18BrN3O2S/c1-10(2)11-3-5-13(6-4-11)24-9-16(23)21-12-7-14(19)17-15(8-12)25-18(20)22-17/h3-8,10H,9H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyJGOBGYLLBXWCBT-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.78
Rot. Bonds5

About N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide

N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 91680781) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID91680781
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)cc1
InChIInChI=1S/C18H18BrN3O2S/c1-10(2)11-3-5-13(6-4-11)24-9-16(23)21-12-7-14(19)17-15(8-12)25-18(20)22-17/h3-8,10H,9H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyJGOBGYLLBXWCBT-UHFFFAOYSA-N
XLogP4.78
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)acetamide
CID 91680730
N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)acetamide
CID 91680806
N-(3-bromo-4-hydroxy-5-methylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 91674560
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-phenoxyacetamide
CID 91680875
N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(4-tert-butylphenoxy)acetamide
CID 91680807
2-(4-bromophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 759062
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-2-(3-methylphenoxy)acetamide
CID 91680729
N-(6-amino-3-pyridinyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 119516013
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 131932481
N-(4-iodo-3,5-dimethylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 17336026
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 91680546
N-propan-2-yl-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 26157459

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide (CID 91680781) is N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2cc(Br)c3nc(N)sc3c2)cc1.
What is the InChIKey of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is JGOBGYLLBXWCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-10(2)11-3-5-13(6-4-11)24-9-16(23)21-12-7-14(19)17-15(8-12)25-18(20)22-17/h3-8,10H,9H2,1-2H3,(H2,20,22)(H,21,23).
What are the key properties of N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide?
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 420.33 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 91680781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).