N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H16BrN5O2S2 — CID 1207136

IUPACN-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)n1
InChIInChI=1S/C17H16BrN5O2S2/c1-10-7-11(2)20-16(19-10)26-9-15-22-23-17(25-15)27-8-14(24)21-13-5-3-12(18)4-6-13/h3-7H,8-9H2,1-2H3,(H,21,24)
InChIKeyYVMGINDMKOZQBU-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.26
Rot. Bonds7

About N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1207136) has the molecular formula C17H16BrN5O2S2 and a molecular weight of 466.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1207136
Molecular FormulaC17H16BrN5O2S2
Molecular Weight466.39 g/mol
Exact Mass464.99
IUPAC NameN-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)n1
InChIInChI=1S/C17H16BrN5O2S2/c1-10-7-11(2)20-16(19-10)26-9-15-22-23-17(25-15)27-8-14(24)21-13-5-3-12(18)4-6-13/h3-7H,8-9H2,1-2H3,(H,21,24)
InChIKeyYVMGINDMKOZQBU-UHFFFAOYSA-N
XLogP4.26
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-bromophenyl)acetamide
CID 17450187
N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
CID 56698347
N-(4-bromophenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786729
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 1170108
N-(4-bromo-2-fluorophenyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 134010551
N-(4-bromophenyl)-2-[[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 20931197
N-(4-bromo-3-methylphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5144600
N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3919820
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
N-(4-butan-2-ylphenyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 134010584
N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1130152
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1207136) is N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)n1.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YVMGINDMKOZQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2S2/c1-10-7-11(2)20-16(19-10)26-9-15-22-23-17(25-15)27-8-14(24)21-13-5-3-12(18)4-6-13/h3-7H,8-9H2,1-2H3,(H,21,24).
What are the key properties of N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 466.39 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1207136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).