5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

C16H17ClN4OS3 — CID 16594198

About 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 16594198) has the molecular formula C16H17ClN4OS3 and a molecular weight of 412.99 g/mol. Its IUPAC name is 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
• PubChem CID: 16594198
• Molecular Formula: C16H17ClN4OS3
• Molecular Weight: 412.99 g/mol
• Exact Mass: 412.03
• IUPAC Name: 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
• SMILES: CC(C)Nc1nnc(SCc2csc(COc3ccc(Cl)cc3)n2)s1
• InChI: InChI=1S/C16H17ClN4OS3/c1-10(2)18-15-20-21-16(25-15)24-9-12-8-23-14(19-12)7-22-13-5-3-11(17)4-6-13/h3-6,8,10H,7,9H2,1-2H3,(H,18,20)
• InChIKey: ROLOACPESDJWFL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.99
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 16594198) is 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.

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

The canonical SMILES for 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is CC(C)Nc1nnc(SCc2csc(COc3ccc(Cl)cc3)n2)s1.

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

The InChIKey is ROLOACPESDJWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS3/c1-10(2)18-15-20-21-16(25-15)24-9-12-8-23-14(19-12)7-22-13-5-3-11(17)4-6-13/h3-6,8,10H,7,9H2,1-2H3,(H,18,20).

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

5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 412.99 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16594198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).