ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

C19H26N6O3S — CID 46281699

About ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 46281699) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 46281699
• Molecular Formula: C19H26N6O3S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.18
• IUPAC Name: ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)CC1
• InChI: InChI=1S/C19H26N6O3S/c1-2-28-19(27)24-12-10-22(11-13-24)16(26)15-6-5-9-25(14-15)18-21-20-17(29-18)23-7-3-4-8-23/h3-4,7-8,15H,2,5-6,9-14H2,1H3
• InChIKey: MFGVVQOYDURDCJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 83.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 46281699) is ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)CC1.

What is the InChIKey of ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is MFGVVQOYDURDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-2-28-19(27)24-12-10-22(11-13-24)16(26)15-6-5-9-25(14-15)18-21-20-17(29-18)23-7-3-4-8-23/h3-4,7-8,15H,2,5-6,9-14H2,1H3.

What are the key properties of ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?

ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46281699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).