3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

C22H22Cl2FN5OS — CID 5005153

About 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 5005153) has the molecular formula C22H22Cl2FN5OS and a molecular weight of 494.42 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 5005153
• Molecular Formula: C22H22Cl2FN5OS
• Molecular Weight: 494.42 g/mol
• Exact Mass: 493.09
• IUPAC Name: 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
• SMILES: O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H22Cl2FN5OS/c23-17-12-16(13-18(24)14-17)21(31)26-5-6-29-7-9-30(10-8-29)22-27-20(28-32-22)11-15-1-3-19(25)4-2-15/h1-4,12-14H,5-11H2,(H,26,31)
• InChIKey: RPXHXVTVWPSZMA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (CID 5005153) is 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is RPXHXVTVWPSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5OS/c23-17-12-16(13-18(24)14-17)21(31)26-5-6-29-7-9-30(10-8-29)22-27-20(28-32-22)11-15-1-3-19(25)4-2-15/h1-4,12-14H,5-11H2,(H,26,31).

What are the key properties of 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?

3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 494.42 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 5005153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).