5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C21H22ClN3O3 — CID 158953476

About 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 158953476) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 158953476
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• SMILES: CC1CC(c2nnc(C34CC(NC(=O)C5Cc6cc(Cl)ccc6O5)(C3)C4)o2)C1
• InChI: InChI=1S/C21H22ClN3O3/c1-11-4-13(5-11)18-24-25-19(28-18)20-8-21(9-20,10-20)23-17(26)16-7-12-6-14(22)2-3-15(12)27-16/h2-3,6,11,13,16H,4-5,7-10H2,1H3,(H,23,26)
• InChIKey: JLSGVBCBDOXWIW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 158953476) is 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CC1CC(c2nnc(C34CC(NC(=O)C5Cc6cc(Cl)ccc6O5)(C3)C4)o2)C1.

What is the InChIKey of 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is JLSGVBCBDOXWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-11-4-13(5-11)18-24-25-19(28-18)20-8-21(9-20,10-20)23-17(26)16-7-12-6-14(22)2-3-15(12)27-16/h2-3,6,11,13,16H,4-5,7-10H2,1H3,(H,23,26).

What are the key properties of 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-[5-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 158953476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).