5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C20H18N4OS3 — CID 38869354

About 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 38869354) has the molecular formula C20H18N4OS3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• PubChem CID: 38869354
• Molecular Formula: C20H18N4OS3
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.06
• IUPAC Name: 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• SMILES: COc1ccccc1Nc1nnc(SCc2csc(Cc3ccccc3)n2)s1
• InChI: InChI=1S/C20H18N4OS3/c1-25-17-10-6-5-9-16(17)22-19-23-24-20(28-19)27-13-15-12-26-18(21-15)11-14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3,(H,22,23)
• InChIKey: IPLGYATZTBIAGY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 38869354) is 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccccc1Nc1nnc(SCc2csc(Cc3ccccc3)n2)s1.

What is the InChIKey of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

The InChIKey is IPLGYATZTBIAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS3/c1-25-17-10-6-5-9-16(17)22-19-23-24-20(28-19)27-13-15-12-26-18(21-15)11-14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3,(H,22,23).

What are the key properties of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine?

5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 426.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 38869354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).