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

C29H29N5O4 — CID 18914075

IUPACN-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)N(CCN(C)C)C(=O)CO5)cc3)c(C)c2)no1
InChIInChI=1S/C29H29N5O4/c1-18-15-22(28-30-19(2)38-32-28)9-11-24(18)20-5-7-21(8-6-20)29(36)31-23-10-12-26-25(16-23)34(14-13-33(3)4)27(35)17-37-26/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,36)
InChIKeyXIMAYGPVGFIGPW-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.56
Rot. Bonds7

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

N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (PubChem CID 18914075) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
PubChem CID18914075
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC NameN-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)N(CCN(C)C)C(=O)CO5)cc3)c(C)c2)no1
InChIInChI=1S/C29H29N5O4/c1-18-15-22(28-30-19(2)38-32-28)9-11-24(18)20-5-7-21(8-6-20)29(36)31-23-10-12-26-25(16-23)34(14-13-33(3)4)27(35)17-37-26/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,36)
InChIKeyXIMAYGPVGFIGPW-UHFFFAOYSA-N
XLogP4.56
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (CID 18914075) is N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is Cc1nc(-c2ccc(-c3ccc(C(=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]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The InChIKey is XIMAYGPVGFIGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-18-15-22(28-30-19(2)38-32-28)9-11-24(18)20-5-7-21(8-6-20)29(36)31-23-10-12-26-25(16-23)34(14-13-33(3)4)27(35)17-37-26/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,36).
What are the key properties of N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide has a molecular weight of 511.58 g/mol, XLogP of 4.56, 7 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]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 18914075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).