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

C28H29N3O2 — CID 11091446

IUPACN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](c3ccccc3)CO2)=N1
InChIInChI=1S/C28H29N3O2/c1-28(2,3)25-18-33-27(31-25)21-14-8-10-16-23(21)29-22-15-9-7-13-20(22)26-30-24(17-32-26)19-11-5-4-6-12-19/h4-16,24-25,29H,17-18H2,1-3H3/t24-,25-/m1/s1
InChIKeyOVRLIXISZGELJV-JWQCQUIFSA-N
MW439.56 g/mol
LogP6.14
Rot. Bonds5

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

N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 11091446) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound NameN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID11091446
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](c3ccccc3)CO2)=N1
InChIInChI=1S/C28H29N3O2/c1-28(2,3)25-18-33-27(31-25)21-14-8-10-16-23(21)29-22-15-9-7-13-20(22)26-30-24(17-32-26)19-11-5-4-6-12-19/h4-16,24-25,29H,17-18H2,1-3H3/t24-,25-/m1/s1
InChIKeyOVRLIXISZGELJV-JWQCQUIFSA-N
XLogP6.14
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 11091446) is N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is CC(C)(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](c3ccccc3)CO2)=N1.
What is the InChIKey of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is OVRLIXISZGELJV-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-28(2,3)25-18-33-27(31-25)21-14-8-10-16-23(21)29-22-15-9-7-13-20(22)26-30-24(17-32-26)19-11-5-4-6-12-19/h4-16,24-25,29H,17-18H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 439.56 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 11091446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).