3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C24H22N6O3 — CID 134461385

About 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461385) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461385
• Molecular Formula: C24H22N6O3
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.18
• IUPAC Name: 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CN(C)Cc1ccc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)o1
• InChI: InChI=1S/C24H22N6O3/c1-30(2)14-16-12-13-19(32-16)23-28-29-24(33-23)27-21-22(31)25-18-11-7-6-10-17(18)20(26-21)15-8-4-3-5-9-15/h3-13,21H,14H2,1-2H3,(H,25,31)(H,27,29)
• InChIKey: HEKQTXYRSLGNEC-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 108.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461385) is 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CN(C)Cc1ccc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)o1.

What is the InChIKey of 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is HEKQTXYRSLGNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-30(2)14-16-12-13-19(32-16)23-28-29-24(33-23)27-21-22(31)25-18-11-7-6-10-17(18)20(26-21)15-8-4-3-5-9-15/h3-13,21H,14H2,1-2H3,(H,25,31)(H,27,29).

What are the key properties of 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 442.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).