N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C13H12BrN5OS2 — CID 134052425

IUPACN-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1noc(C(C)Sc2nnc(Nc3cccc(Br)c3)s2)n1
InChIInChI=1S/C13H12BrN5OS2/c1-7(11-15-8(2)19-20-11)21-13-18-17-12(22-13)16-10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,16,17)
InChIKeyXWRMFWBEDDXIAK-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.59
Rot. Bonds5

About N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 134052425) has the molecular formula C13H12BrN5OS2 and a molecular weight of 398.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID134052425
Molecular FormulaC13H12BrN5OS2
Molecular Weight398.31 g/mol
Exact Mass396.97
IUPAC NameN-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1noc(C(C)Sc2nnc(Nc3cccc(Br)c3)s2)n1
InChIInChI=1S/C13H12BrN5OS2/c1-7(11-15-8(2)19-20-11)21-13-18-17-12(22-13)16-10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,16,17)
InChIKeyXWRMFWBEDDXIAK-UHFFFAOYSA-N
XLogP4.59
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 17404724
N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46567666
N-(3,4-dimethylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46567667
N-(3-bromophenyl)-5-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24631426
5-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 60513606
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 24520725
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 24520738
5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 55574247
5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine
CID 46567554
5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 42955614
2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135819511

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 134052425) is N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1noc(C(C)Sc2nnc(Nc3cccc(Br)c3)s2)n1.
What is the InChIKey of N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XWRMFWBEDDXIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5OS2/c1-7(11-15-8(2)19-20-11)21-13-18-17-12(22-13)16-10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,16,17).
What are the key properties of N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 398.31 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 134052425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).