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

C17H21N5OS2 — CID 46567666

IUPACN-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SC(C)c3nc(C(C)C)no3)s2)cc1C
InChIInChI=1S/C17H21N5OS2/c1-9(2)14-19-15(23-22-14)12(5)24-17-21-20-16(25-17)18-13-7-6-10(3)11(4)8-13/h6-9,12H,1-5H3,(H,18,20)
InChIKeyZSTWLPFIIBPMOD-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.26
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46567666) has the molecular formula C17H21N5OS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46567666
Molecular FormulaC17H21N5OS2
Molecular Weight375.52 g/mol
Exact Mass375.12
IUPAC NameN-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SC(C)c3nc(C(C)C)no3)s2)cc1C
InChIInChI=1S/C17H21N5OS2/c1-9(2)14-19-15(23-22-14)12(5)24-17-21-20-16(25-17)18-13-7-6-10(3)11(4)8-13/h6-9,12H,1-5H3,(H,18,20)
InChIKeyZSTWLPFIIBPMOD-UHFFFAOYSA-N
XLogP5.26
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46567667
N-(2-methylpropyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43054798
N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 134052425
5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 55574247
N-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2652407
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-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 60513606
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
5-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47155489
2-[[5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43054789

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 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) is N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SC(C)c3nc(C(C)C)no3)s2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZSTWLPFIIBPMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS2/c1-9(2)14-19-15(23-22-14)12(5)24-17-21-20-16(25-17)18-13-7-6-10(3)11(4)8-13/h6-9,12H,1-5H3,(H,18,20).
What are the key properties of N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 375.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46567666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).