(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile

C22H22N2O3 — CID 51966317

IUPAC(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
SMILESC[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C22H22N2O3/c1-14(26-16-9-7-8-15(12-16)22(2,3)4)20(25)17(13-23)21-24-18-10-5-6-11-19(18)27-21/h5-12,14,17H,1-4H3/t14-,17+/m0/s1
InChIKeyBFUMAYLRANENDZ-WMLDXEAASA-N
MW362.43 g/mol
LogP4.77
Rot. Bonds5

About (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile

(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile (PubChem CID 51966317) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile.

Molecular Properties

Compound Name(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
PubChem CID51966317
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
SMILESC[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C22H22N2O3/c1-14(26-16-9-7-8-15(12-16)22(2,3)4)20(25)17(13-23)21-24-18-10-5-6-11-19(18)27-21/h5-12,14,17H,1-4H3/t14-,17+/m0/s1
InChIKeyBFUMAYLRANENDZ-WMLDXEAASA-N
XLogP4.77
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95310419
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
N-[2-[(3S)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl]phenyl]acetamide
CID 99798816
2-[3-[[[1-(1,3-benzoxazol-2-yl)-4-oxo-4-phenylbutyl]amino]methyl]phenoxy]propanoic acid
CID 140505201
2-(3-tert-butylphenoxy)-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 112786159
2-(3-tert-butylphenoxy)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 55775677
2-(1,3-benzoxazol-2-yl)-4-(4-methoxy-1H-indol-3-yl)-3-oxobutanenitrile
CID 154860586
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500341
2-(1,3-benzoxazol-2-yl)-3-[4-(3-fluorophenyl)oxan-4-yl]-3-oxopropanenitrile
CID 47582855
(2R)-3-[(2S)-1-acetyl-2,3-dihydroindol-2-yl]-2-(1,3-benzoxazol-2-yl)-3-oxopropanenitrile
CID 95597559
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3-methylphenoxy)propanamide
CID 9349857

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
The IUPAC name of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile (CID 51966317) is (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile.
What is the SMILES notation for (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
The canonical SMILES for (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile is C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1.
What is the InChIKey of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
The InChIKey is BFUMAYLRANENDZ-WMLDXEAASA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14(26-16-9-7-8-15(12-16)22(2,3)4)20(25)17(13-23)21-24-18-10-5-6-11-19(18)27-21/h5-12,14,17H,1-4H3/t14-,17+/m0/s1.
What are the key properties of (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile?
(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile has a molecular weight of 362.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile is sourced from PubChem (CID 51966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).