N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide

C30H31N5O4 — CID 139755547

About N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide

N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide (PubChem CID 139755547) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide
• PubChem CID: 139755547
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide
• SMILES: Cc1nc(-c2ccc(-c3ccc(CC(=O)Nc4ccc5c(c4)N(CCN(C)C)C(=O)CO5)cc3)c(C)c2)no1
• InChI: InChI=1S/C30H31N5O4/c1-19-15-23(30-31-20(2)39-33-30)9-11-25(19)22-7-5-21(6-8-22)16-28(36)32-24-10-12-27-26(17-24)35(14-13-34(3)4)29(37)18-38-27/h5-12,15,17H,13-14,16,18H2,1-4H3,(H,32,36)
• InChIKey: GRVMXPDBWWPOSY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide (CID 139755547) is N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide is Cc1nc(-c2ccc(-c3ccc(CC(=O)Nc4ccc5c(c4)N(CCN(C)C)C(=O)CO5)cc3)c(C)c2)no1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

The InChIKey is GRVMXPDBWWPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-19-15-23(30-31-20(2)39-33-30)9-11-25(19)22-7-5-21(6-8-22)16-28(36)32-24-10-12-27-26(17-24)35(14-13-34(3)4)29(37)18-38-27/h5-12,15,17H,13-14,16,18H2,1-4H3,(H,32,36).

What are the key properties of N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide is sourced from PubChem (CID 139755547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).