N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

C13H14BrN3O3S — CID 92703057

IUPACN-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1ccc(Br)cc1[C@H]1SC(NC(C)=O)=NN1C(C)=O
InChIInChI=1S/C13H14BrN3O3S/c1-7(18)15-13-16-17(8(2)19)12(21-13)10-6-9(14)4-5-11(10)20-3/h4-6,12H,1-3H3,(H,15,16,18)/t12-/m1/s1
InChIKeyAMFQKQNJGGATSW-GFCCVEGCSA-N
MW372.24 g/mol
LogP2.46
Rot. Bonds2

About N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 92703057) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID92703057
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC NameN-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1ccc(Br)cc1[C@H]1SC(NC(C)=O)=NN1C(C)=O
InChIInChI=1S/C13H14BrN3O3S/c1-7(18)15-13-16-17(8(2)19)12(21-13)10-6-9(14)4-5-11(10)20-3/h4-6,12H,1-3H3,(H,15,16,18)/t12-/m1/s1
InChIKeyAMFQKQNJGGATSW-GFCCVEGCSA-N
XLogP2.46
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-acetyl-2-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703046
N-[(2S)-3-acetyl-2-[5-chloro-2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703079
N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 132550814
N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702804
N-[(2R)-3-acetyl-2-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703044
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate
CID 92702963
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702792
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613451
N-[3-acetyl-2-[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613401
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate
CID 92703006
1-[2-(5-bromo-2-methoxyphenyl)cyclopropyl]ethanone
CID 43141135

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 92703057) is N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is COc1ccc(Br)cc1[C@H]1SC(NC(C)=O)=NN1C(C)=O.
What is the InChIKey of N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is AMFQKQNJGGATSW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-7(18)15-13-16-17(8(2)19)12(21-13)10-6-9(14)4-5-11(10)20-3/h4-6,12H,1-3H3,(H,15,16,18)/t12-/m1/s1.
What are the key properties of N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 372.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-acetyl-2-(5-bromo-2-methoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 92703057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).