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

C26H33N3O2 — CID 11026189

IUPAC2-[(4S)-4-tert-butyl-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](C(C)(C)C)CO2)=N1
InChIInChI=1S/C26H33N3O2/c1-25(2,3)21-15-30-23(28-21)17-11-7-9-13-19(17)27-20-14-10-8-12-18(20)24-29-22(16-31-24)26(4,5)6/h7-14,21-22,27H,15-16H2,1-6H3/t21-,22-/m1/s1
InChIKeyBGRQEGFCUQGDBL-FGZHOGPDSA-N
MW419.57 g/mol
LogP5.81
Rot. Bonds4

About 2-[(4S)-4-tert-butyl-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-tert-butyl-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 11026189) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[(4S)-4-tert-butyl-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-tert-butyl-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 CID11026189
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-[(4S)-4-tert-butyl-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](C(C)(C)C)CO2)=N1
InChIInChI=1S/C26H33N3O2/c1-25(2,3)21-15-30-23(28-21)17-11-7-9-13-19(17)27-20-14-10-8-12-18(20)24-29-22(16-31-24)26(4,5)6/h7-14,21-22,27H,15-16H2,1-6H3/t21-,22-/m1/s1
InChIKeyBGRQEGFCUQGDBL-FGZHOGPDSA-N
XLogP5.81
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-tert-butyl-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-tert-butyl-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 11026189) is 2-[(4S)-4-tert-butyl-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-tert-butyl-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-tert-butyl-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](C(C)(C)C)CO2)=N1.
What is the InChIKey of 2-[(4S)-4-tert-butyl-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 BGRQEGFCUQGDBL-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-25(2,3)21-15-30-23(28-21)17-11-7-9-13-19(17)27-20-14-10-8-12-18(20)24-29-22(16-31-24)26(4,5)6/h7-14,21-22,27H,15-16H2,1-6H3/t21-,22-/m1/s1.
What are the key properties of 2-[(4S)-4-tert-butyl-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-tert-butyl-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 419.57 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-tert-butyl-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 11026189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).