5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C24H31N5O4S — CID 46330995

About 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330995) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46330995
• Molecular Formula: C24H31N5O4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.21
• IUPAC Name: 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)N4CCCCCC4)CC3)s2)cc1
• InChI: InChI=1S/C24H31N5O4S/c1-33-19-8-6-18(7-9-19)25-21(31)22-26-27-23(34-22)24(32)29-14-10-17(11-15-29)16-20(30)28-12-4-2-3-5-13-28/h6-9,17H,2-5,10-16H2,1H3,(H,25,31)
• InChIKey: XYTBVATUYMARLR-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46330995) is 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)N4CCCCCC4)CC3)s2)cc1.

What is the InChIKey of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is XYTBVATUYMARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-33-19-8-6-18(7-9-19)25-21(31)22-26-27-23(34-22)24(32)29-14-10-17(11-15-29)16-20(30)28-12-4-2-3-5-13-28/h6-9,17H,2-5,10-16H2,1H3,(H,25,31).

What are the key properties of 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).