6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide

C26H26ClN5O5 — CID 54245053

About 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide

6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide (PubChem CID 54245053) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
• PubChem CID: 54245053
• Molecular Formula: C26H26ClN5O5
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.16
• IUPAC Name: 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
• SMILES: CCC1OC(=O)N(CCc2ccc(NC(=O)c3ccc(Cl)nn3)cc2)N=C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C26H26ClN5O5/c1-4-20-24(17-7-11-21(35-2)22(15-17)36-3)31-32(26(34)37-20)14-13-16-5-8-18(9-6-16)28-25(33)19-10-12-23(27)30-29-19/h5-12,15,20H,4,13-14H2,1-3H3,(H,28,33)
• InChIKey: QSRFKZVUNXOLDD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 115.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?

The IUPAC name of 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide (CID 54245053) is 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide is CCC1OC(=O)N(CCc2ccc(NC(=O)c3ccc(Cl)nn3)cc2)N=C1c1ccc(OC)c(OC)c1.

What is the InChIKey of 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?

The InChIKey is QSRFKZVUNXOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-4-20-24(17-7-11-21(35-2)22(15-17)36-3)31-32(26(34)37-20)14-13-16-5-8-18(9-6-16)28-25(33)19-10-12-23(27)30-29-19/h5-12,15,20H,4,13-14H2,1-3H3,(H,28,33).

What are the key properties of 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide?

6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 54245053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).