5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C24H28N4O3S — CID 55564040

About 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55564040) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 55564040
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2nnc(CN3CCC(CCc4ccc(O)cc4)CC3)s2)cc1
• InChI: InChI=1S/C24H28N4O3S/c1-31-21-10-6-19(7-11-21)25-23(30)24-27-26-22(32-24)16-28-14-12-18(13-15-28)3-2-17-4-8-20(29)9-5-17/h4-11,18,29H,2-3,12-16H2,1H3,(H,25,30)
• InChIKey: PITZQUBZJIGWDV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55564040) is 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CN3CCC(CCc4ccc(O)cc4)CC3)s2)cc1.

What is the InChIKey of 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is PITZQUBZJIGWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-31-21-10-6-19(7-11-21)25-23(30)24-27-26-22(32-24)16-28-14-12-18(13-15-28)3-2-17-4-8-20(29)9-5-17/h4-11,18,29H,2-3,12-16H2,1H3,(H,25,30).

What are the key properties of 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55564040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).