5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C25H29N5O4S — CID 46319747

About 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319747) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46319747
• Molecular Formula: C25H29N5O4S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.19
• IUPAC Name: 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2nnc(COCC(=O)NC3CCN(Cc4ccccc4)CC3)s2)cc1
• InChI: InChI=1S/C25H29N5O4S/c1-33-21-9-7-19(8-10-21)27-24(32)25-29-28-23(35-25)17-34-16-22(31)26-20-11-13-30(14-12-20)15-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,32)
• InChIKey: XJKVIYUGHKNAMI-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46319747) is 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(COCC(=O)NC3CCN(Cc4ccccc4)CC3)s2)cc1.

What is the InChIKey of 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is XJKVIYUGHKNAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-33-21-9-7-19(8-10-21)27-24(32)25-29-28-23(35-25)17-34-16-22(31)26-20-11-13-30(14-12-20)15-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,32).

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

5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).