2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

C29H31N3O2 — CID 11070453

IUPAC2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)=N1
InChIInChI=1S/C29H31N3O2/c1-29(2,3)26-19-34-28(32-26)23-14-8-10-16-25(23)31-24-15-9-7-13-22(24)27-30-21(18-33-27)17-20-11-5-4-6-12-20/h4-16,21,26,31H,17-19H2,1-3H3/t21-,26+/m0/s1
InChIKeyQGVKOFUGWCTETF-HFZDXXHNSA-N
MW453.59 g/mol
LogP6.01
Rot. Bonds6

About 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (PubChem CID 11070453) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
PubChem CID11070453
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)=N1
InChIInChI=1S/C29H31N3O2/c1-29(2,3)26-19-34-28(32-26)23-14-8-10-16-25(23)31-24-15-9-7-13-22(24)27-30-21(18-33-27)17-20-11-5-4-6-12-20/h4-16,21,26,31H,17-19H2,1-3H3/t21-,26+/m0/s1
InChIKeyQGVKOFUGWCTETF-HFZDXXHNSA-N
XLogP6.01
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline 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-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (CID 11070453) is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.
What is the SMILES notation for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The canonical SMILES for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is CC(C)(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)=N1.
What is the InChIKey of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The InChIKey is QGVKOFUGWCTETF-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-29(2,3)26-19-34-28(32-26)23-14-8-10-16-25(23)31-24-15-9-7-13-22(24)27-30-21(18-33-27)17-20-11-5-4-6-12-20/h4-16,21,26,31H,17-19H2,1-3H3/t21-,26+/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline has a molecular weight of 453.59 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is sourced from PubChem (CID 11070453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).