2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile

C24H28N4O — CID 75969985

IUPAC2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCN(C)C1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C24H28N4O/c1-24(2,3)23-26-20-17(14-25)13-19(16-9-7-6-8-10-16)21(22(20)29-23)28-12-11-18(15-28)27(4)5/h6-10,13,18H,11-12,15H2,1-5H3
InChIKeyYCHZVGVXIWJSCN-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.80
Rot. Bonds3

About 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile

2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 75969985) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile
PubChem CID75969985
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCN(C)C1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C24H28N4O/c1-24(2,3)23-26-20-17(14-25)13-19(16-9-7-6-8-10-16)21(22(20)29-23)28-12-11-18(15-28)27(4)5/h6-10,13,18H,11-12,15H2,1-5H3
InChIKeyYCHZVGVXIWJSCN-UHFFFAOYSA-N
XLogP4.80
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-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-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 75969985) is 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile is CN(C)C1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1.
What is the InChIKey of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is YCHZVGVXIWJSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-24(2,3)23-26-20-17(14-25)13-19(16-9-7-6-8-10-16)21(22(20)29-23)28-12-11-18(15-28)27(4)5/h6-10,13,18H,11-12,15H2,1-5H3.
What are the key properties of 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile?
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 75969985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).