3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide

C25H30Cl2N4O2S — CID 4559857

About 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide

3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide (PubChem CID 4559857) has the molecular formula C25H30Cl2N4O2S and a molecular weight of 521.51 g/mol. Its IUPAC name is 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
• PubChem CID: 4559857
• Molecular Formula: C25H30Cl2N4O2S
• Molecular Weight: 521.51 g/mol
• Exact Mass: 520.15
• IUPAC Name: 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
• SMILES: CCCCN(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2cccc(OC)c2)ns1
• InChI: InChI=1S/C25H30Cl2N4O2S/c1-3-4-13-31(14-11-24(32)28-12-10-19-8-9-20(26)17-22(19)27)25-29-23(30-34-25)16-18-6-5-7-21(15-18)33-2/h5-9,15,17H,3-4,10-14,16H2,1-2H3,(H,28,32)
• InChIKey: JHHMXRPVJRECNE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

The IUPAC name of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide (CID 4559857) is 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide.

What is the SMILES notation for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

The canonical SMILES for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide is CCCCN(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2cccc(OC)c2)ns1.

What is the InChIKey of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

The InChIKey is JHHMXRPVJRECNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2S/c1-3-4-13-31(14-11-24(32)28-12-10-19-8-9-20(26)17-22(19)27)25-29-23(30-34-25)16-18-6-5-7-21(15-18)33-2/h5-9,15,17H,3-4,10-14,16H2,1-2H3,(H,28,32).

What are the key properties of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide?

3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide has a molecular weight of 521.51 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide is sourced from PubChem (CID 4559857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).