5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine

C19H17N5O3S2 — CID 42021243

IUPAC5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2noc(CSc3nnc(Nc4ccccc4)s3)n2)cc1OC
InChIInChI=1S/C19H17N5O3S2/c1-25-14-9-8-12(10-15(14)26-2)17-21-16(27-24-17)11-28-19-23-22-18(29-19)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyANHHFZDUVQLMAL-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.64
Rot. Bonds8

About 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 42021243) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID42021243
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2noc(CSc3nnc(Nc4ccccc4)s3)n2)cc1OC
InChIInChI=1S/C19H17N5O3S2/c1-25-14-9-8-12(10-15(14)26-2)17-21-16(27-24-17)11-28-19-23-22-18(29-19)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyANHHFZDUVQLMAL-UHFFFAOYSA-N
XLogP4.64
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 7999718
N-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9221326
N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55733096
N-(4-methylphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8873883
5-[(2,5-dimethoxyphenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 8848932
4-methoxy-N-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 163212919
5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 60541063
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
N-[(4-fluorophenyl)methyl]-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24522348
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 34801710
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 39069481

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 42021243) is 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine is COc1ccc(-c2noc(CSc3nnc(Nc4ccccc4)s3)n2)cc1OC.
What is the InChIKey of 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ANHHFZDUVQLMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-25-14-9-8-12(10-15(14)26-2)17-21-16(27-24-17)11-28-19-23-22-18(29-19)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 427.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 42021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).