N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide

C12H10BrN3O2S — CID 99833187

IUPACN-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide
SMILESCc1nc2cc(Br)cc(NC(=O)CSCC#N)c2o1
InChIInChI=1S/C12H10BrN3O2S/c1-7-15-9-4-8(13)5-10(12(9)18-7)16-11(17)6-19-3-2-14/h4-5H,3,6H2,1H3,(H,16,17)
InChIKeyADIMTOKRKVAXFZ-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.09
Rot. Bonds4

About N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide

N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide (PubChem CID 99833187) has the molecular formula C12H10BrN3O2S and a molecular weight of 340.20 g/mol. Its IUPAC name is N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide
PubChem CID99833187
Molecular FormulaC12H10BrN3O2S
Molecular Weight340.20 g/mol
Exact Mass338.97
IUPAC NameN-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide
SMILESCc1nc2cc(Br)cc(NC(=O)CSCC#N)c2o1
InChIInChI=1S/C12H10BrN3O2S/c1-7-15-9-4-8(13)5-10(12(9)18-7)16-11(17)6-19-3-2-14/h4-5H,3,6H2,1H3,(H,16,17)
InChIKeyADIMTOKRKVAXFZ-UHFFFAOYSA-N
XLogP3.09
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-chloroacetamide
CID 146094446
2-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)acetic acid
CID 83903209
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865
N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide
CID 99793928
1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090195
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
CID 39909047
2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569112
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43431236
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 55249535
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylacetamide
CID 104880341
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
2-(cyanomethylsulfanyl)-N-(5-propyl-1H-pyrazol-3-yl)acetamide
CID 115621077

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide?
The IUPAC name of N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide (CID 99833187) is N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide.
What is the SMILES notation for N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide?
The canonical SMILES for N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide is Cc1nc2cc(Br)cc(NC(=O)CSCC#N)c2o1.
What is the InChIKey of N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide?
The InChIKey is ADIMTOKRKVAXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S/c1-7-15-9-4-8(13)5-10(12(9)18-7)16-11(17)6-19-3-2-14/h4-5H,3,6H2,1H3,(H,16,17).
What are the key properties of N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide?
N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide has a molecular weight of 340.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-(cyanomethylsulfanyl)acetamide is sourced from PubChem (CID 99833187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).