3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide

C23H24Cl2N4O2S — CID 3530614

About 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide

3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 3530614) has the molecular formula C23H24Cl2N4O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 3530614
• Molecular Formula: C23H24Cl2N4O2S
• Molecular Weight: 491.44 g/mol
• Exact Mass: 490.10
• IUPAC Name: 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
• SMILES: COc1cccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C23H24Cl2N4O2S/c1-31-18-4-2-3-16(11-18)12-21-27-23(32-28-21)29-9-7-15(8-10-29)14-26-22(30)17-5-6-19(24)20(25)13-17/h2-6,11,13,15H,7-10,12,14H2,1H3,(H,26,30)
• InChIKey: UAQTYNKSIQRDPG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide (CID 3530614) is 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide is COc1cccc(Cc2nsc(N3CCC(CNC(=O)c4ccc(Cl)c(Cl)c4)CC3)n2)c1.

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

The InChIKey is UAQTYNKSIQRDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2S/c1-31-18-4-2-3-16(11-18)12-21-27-23(32-28-21)29-9-7-15(8-10-29)14-26-22(30)17-5-6-19(24)20(25)13-17/h2-6,11,13,15H,7-10,12,14H2,1H3,(H,26,30).

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

3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide has a molecular weight of 491.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 3530614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).