3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C21H19N3O4S — CID 71961318

About 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 71961318) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 71961318
• Molecular Formula: C21H19N3O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.11
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc2c(c1)OCO2)N1CCC(c2nnc(-c3ccco3)s2)CC1
• InChI: InChI=1S/C21H19N3O4S/c25-19(6-4-14-3-5-16-18(12-14)28-13-27-16)24-9-7-15(8-10-24)20-22-23-21(29-20)17-2-1-11-26-17/h1-6,11-12,15H,7-10,13H2
• InChIKey: JOYGGSXTOGTJNC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 71961318) is 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCC(c2nnc(-c3ccco3)s2)CC1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JOYGGSXTOGTJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-19(6-4-14-3-5-16-18(12-14)28-13-27-16)24-9-7-15(8-10-24)20-22-23-21(29-20)17-2-1-11-26-17/h1-6,11-12,15H,7-10,13H2.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 409.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71961318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).