N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C21H25N5OS — CID 20926438

About N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 20926438) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 20926438
• Molecular Formula: C21H25N5OS
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.18
• IUPAC Name: N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
• SMILES: CCc1cccc(C)c1NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1
• InChI: InChI=1S/C21H25N5OS/c1-3-16-9-6-8-15(2)18(16)22-19(27)17-10-7-13-26(14-17)21-24-23-20(28-21)25-11-4-5-12-25/h4-6,8-9,11-12,17H,3,7,10,13-14H2,1-2H3,(H,22,27)
• InChIKey: LUGAIQXIRSHVGT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 20926438) is N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is CCc1cccc(C)c1NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1.

What is the InChIKey of N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is LUGAIQXIRSHVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-16-9-6-8-15(2)18(16)22-19(27)17-10-7-13-26(14-17)21-24-23-20(28-21)25-11-4-5-12-25/h4-6,8-9,11-12,17H,3,7,10,13-14H2,1-2H3,(H,22,27).

What are the key properties of N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?

N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20926438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).