N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide

C30H35FN2O5SSi — CID 131740415

IUPACN-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCC(C)(C)[SiH2]OC(C)(C)c1ccc2nc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc2c1
InChIInChI=1S/C30H35FN2O5SSi/c1-29(2,3)40-38-30(4,5)21-11-16-25-26(18-21)37-28(32-25)33-27(34)24(17-19-7-12-22(31)13-8-19)20-9-14-23(15-10-20)39(6,35)36/h7-16,18,24H,17,40H2,1-6H3,(H,32,33,34)
InChIKeyUNEMYUGFXTYPNK-UHFFFAOYSA-N
MW582.77 g/mol
LogP5.89
Rot. Bonds9

About N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide

N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 131740415) has the molecular formula C30H35FN2O5SSi and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide
PubChem CID131740415
Molecular FormulaC30H35FN2O5SSi
Molecular Weight582.77 g/mol
Exact Mass582.20
IUPAC NameN-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCC(C)(C)[SiH2]OC(C)(C)c1ccc2nc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc2c1
InChIInChI=1S/C30H35FN2O5SSi/c1-29(2,3)40-38-30(4,5)21-11-16-25-26(18-21)37-28(32-25)33-27(34)24(17-19-7-12-22(31)13-8-19)20-9-14-23(15-10-20)39(6,35)36/h7-16,18,24H,17,40H2,1-6H3,(H,32,33,34)
InChIKeyUNEMYUGFXTYPNK-UHFFFAOYSA-N
XLogP5.89
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide 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 N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide (CID 131740415) is N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide is CC(C)(C)[SiH2]OC(C)(C)c1ccc2nc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc2c1.
What is the InChIKey of N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is UNEMYUGFXTYPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O5SSi/c1-29(2,3)40-38-30(4,5)21-11-16-25-26(18-21)37-28(32-25)33-27(34)24(17-19-7-12-22(31)13-8-19)20-9-14-23(15-10-20)39(6,35)36/h7-16,18,24H,17,40H2,1-6H3,(H,32,33,34).
What are the key properties of N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 582.77 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-tert-butylsilyloxypropan-2-yl)-1,3-benzoxazol-2-yl]-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 131740415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).