[4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

C24H24N4O6 — CID 66645266

IUPAC[4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCn1c(=O)oc2ccc(-c3ccc(C(C#N)CNC(=O)C4(NC(=O)O)CCOCC4)cc3)cc21
InChIInChI=1S/C24H24N4O6/c1-28-19-12-17(6-7-20(19)34-23(28)32)15-2-4-16(5-3-15)18(13-25)14-26-21(29)24(27-22(30)31)8-10-33-11-9-24/h2-7,12,18,27H,8-11,14H2,1H3,(H,26,29)(H,30,31)
InChIKeyDEIUFUFFXDPRSE-UHFFFAOYSA-N
MW464.48 g/mol
LogP2.34
Rot. Bonds6

About [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid

[4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (PubChem CID 66645266) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
PubChem CID66645266
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name[4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCn1c(=O)oc2ccc(-c3ccc(C(C#N)CNC(=O)C4(NC(=O)O)CCOCC4)cc3)cc21
InChIInChI=1S/C24H24N4O6/c1-28-19-12-17(6-7-20(19)34-23(28)32)15-2-4-16(5-3-15)18(13-25)14-26-21(29)24(27-22(30)31)8-10-33-11-9-24/h2-7,12,18,27H,8-11,14H2,1H3,(H,26,29)(H,30,31)
InChIKeyDEIUFUFFXDPRSE-UHFFFAOYSA-N
XLogP2.34
TPSA146.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The IUPAC name of [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid (CID 66645266) is [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is Cn1c(=O)oc2ccc(-c3ccc(C(C#N)CNC(=O)C4(NC(=O)O)CCOCC4)cc3)cc21.
What is the InChIKey of [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
The InChIKey is DEIUFUFFXDPRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-28-19-12-17(6-7-20(19)34-23(28)32)15-2-4-16(5-3-15)18(13-25)14-26-21(29)24(27-22(30)31)8-10-33-11-9-24/h2-7,12,18,27H,8-11,14H2,1H3,(H,26,29)(H,30,31).
What are the key properties of [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid?
[4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid has a molecular weight of 464.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 66645266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).