2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile

C24H24N4O4 — CID 91070913

IUPAC2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile
SMILESN#Cc1cccc2oc(CN3CC(c4ccc(O)c(OC5CCCC5)c4)CNC3=O)nc12
InChIInChI=1S/C24H24N4O4/c25-11-16-4-3-7-20-23(16)27-22(32-20)14-28-13-17(12-26-24(28)30)15-8-9-19(29)21(10-15)31-18-5-1-2-6-18/h3-4,7-10,17-18,29H,1-2,5-6,12-14H2,(H,26,30)
InChIKeyCYMONEAONVYOOQ-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.04
Rot. Bonds5

About 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile

2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile (PubChem CID 91070913) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile
PubChem CID91070913
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile
SMILESN#Cc1cccc2oc(CN3CC(c4ccc(O)c(OC5CCCC5)c4)CNC3=O)nc12
InChIInChI=1S/C24H24N4O4/c25-11-16-4-3-7-20-23(16)27-22(32-20)14-28-13-17(12-26-24(28)30)15-8-9-19(29)21(10-15)31-18-5-1-2-6-18/h3-4,7-10,17-18,29H,1-2,5-6,12-14H2,(H,26,30)
InChIKeyCYMONEAONVYOOQ-UHFFFAOYSA-N
XLogP4.04
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile 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 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile (CID 91070913) is 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile is N#Cc1cccc2oc(CN3CC(c4ccc(O)c(OC5CCCC5)c4)CNC3=O)nc12.
What is the InChIKey of 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
The InChIKey is CYMONEAONVYOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c25-11-16-4-3-7-20-23(16)27-22(32-20)14-28-13-17(12-26-24(28)30)15-8-9-19(29)21(10-15)31-18-5-1-2-6-18/h3-4,7-10,17-18,29H,1-2,5-6,12-14H2,(H,26,30).
What are the key properties of 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile?
2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-cyclopentyloxy-4-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 91070913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).