2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C22H22N4OS3 — CID 46602188

IUPAC2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(SCc4ccc(C(C)C)cc4)s3)o2)cc1
InChIInChI=1S/C22H22N4OS3/c1-14(2)17-10-6-16(7-11-17)12-28-21-25-26-22(30-21)29-13-19-23-24-20(27-19)18-8-4-15(3)5-9-18/h4-11,14H,12-13H2,1-3H3
InChIKeyYTACSZZOUYRRBS-UHFFFAOYSA-N
MW454.65 g/mol
LogP6.60
Rot. Bonds8

About 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 46602188) has the molecular formula C22H22N4OS3 and a molecular weight of 454.65 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID46602188
Molecular FormulaC22H22N4OS3
Molecular Weight454.65 g/mol
Exact Mass454.10
IUPAC Name2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(SCc4ccc(C(C)C)cc4)s3)o2)cc1
InChIInChI=1S/C22H22N4OS3/c1-14(2)17-10-6-16(7-11-17)12-28-21-25-26-22(30-21)29-13-19-23-24-20(27-19)18-8-4-15(3)5-9-18/h4-11,14H,12-13H2,1-3H3
InChIKeyYTACSZZOUYRRBS-UHFFFAOYSA-N
XLogP6.60
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole 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

2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33331375
N-methyl-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62138841
3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 112785398
5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 36793751
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6864919
N-(2-methylphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2096425
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
CID 66234832
2-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130665
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 46602188) is 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nnc(SCc4ccc(C(C)C)cc4)s3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is YTACSZZOUYRRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS3/c1-14(2)17-10-6-16(7-11-17)12-28-21-25-26-22(30-21)29-13-19-23-24-20(27-19)18-8-4-15(3)5-9-18/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 454.65 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46602188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).