5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C20H20N6O2S3 — CID 123907368

IUPAC5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(CSCc3nnc(Nc4ccc(OC)cc4)s3)s2)cc1
InChIInChI=1S/C20H20N6O2S3/c1-27-15-7-3-13(4-8-15)21-19-25-23-17(30-19)11-29-12-18-24-26-20(31-18)22-14-5-9-16(28-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyGRSHDCIINBVVEF-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.33
Rot. Bonds10

About 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 123907368) has the molecular formula C20H20N6O2S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID123907368
Molecular FormulaC20H20N6O2S3
Molecular Weight472.62 g/mol
Exact Mass472.08
IUPAC Name5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(CSCc3nnc(Nc4ccc(OC)cc4)s3)s2)cc1
InChIInChI=1S/C20H20N6O2S3/c1-27-15-7-3-13(4-8-15)21-19-25-23-17(30-19)11-29-12-18-24-26-20(31-18)22-14-5-9-16(28-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyGRSHDCIINBVVEF-UHFFFAOYSA-N
XLogP5.33
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
CID 58260849
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 133425544
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 17321847
N-(4-methoxyphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7778756
6-chloro-2-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 126962568
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 40744632
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7863581

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 123907368) is 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(CSCc3nnc(Nc4ccc(OC)cc4)s3)s2)cc1.
What is the InChIKey of 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is GRSHDCIINBVVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S3/c1-27-15-7-3-13(4-8-15)21-19-25-23-17(30-19)11-29-12-18-24-26-20(31-18)22-14-5-9-16(28-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 472.62 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 123907368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).