bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate

C20H26N4O4S — CID 121256412

About bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate

bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate (PubChem CID 121256412) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate
• PubChem CID: 121256412
• Molecular Formula: C20H26N4O4S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.17
• IUPAC Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate
• SMILES: CC(=O)Nc1nnc(OC2CCN(C(=O)OC(C)(C)C)CC2)s1.c1cc2cc-2c1
• InChI: InChI=1S/C14H22N4O4S.C6H4/c1-9(19)15-11-16-17-12(23-11)21-10-5-7-18(8-6-10)13(20)22-14(2,3)4;1-2-5-4-6(5)3-1/h10H,5-8H2,1-4H3,(H,15,16,19);1-4H
• InChIKey: PRLFHLPQCHMDSG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate?

The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate (CID 121256412) is bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate.

What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate?

The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate is CC(=O)Nc1nnc(OC2CCN(C(=O)OC(C)(C)C)CC2)s1.c1cc2cc-2c1.

What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate?

The InChIKey is PRLFHLPQCHMDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S.C6H4/c1-9(19)15-11-16-17-12(23-11)21-10-5-7-18(8-6-10)13(20)22-14(2,3)4;1-2-5-4-6(5)3-1/h10H,5-8H2,1-4H3,(H,15,16,19);1-4H.

What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate?

bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl 4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 121256412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).