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

C25H31N3O2 — CID 10916509

IUPACN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)(C)C)CO2)=N1
InChIInChI=1S/C25H31N3O2/c1-16(2)21-14-29-23(27-21)17-10-6-8-12-19(17)26-20-13-9-7-11-18(20)24-28-22(15-30-24)25(3,4)5/h6-13,16,21-22,26H,14-15H2,1-5H3/t21-,22-/m1/s1
InChIKeyFIJNPJIMVUCDHH-FGZHOGPDSA-N
MW405.54 g/mol
LogP5.42
Rot. Bonds5

About N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-propan-2-yl-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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 10916509) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-propan-2-yl-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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID10916509
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESCC(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)(C)C)CO2)=N1
InChIInChI=1S/C25H31N3O2/c1-16(2)21-14-29-23(27-21)17-10-6-8-12-19(17)26-20-13-9-7-11-18(20)24-28-22(15-30-24)25(3,4)5/h6-13,16,21-22,26H,14-15H2,1-5H3/t21-,22-/m1/s1
InChIKeyFIJNPJIMVUCDHH-FGZHOGPDSA-N
XLogP5.42
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.42
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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 10916509) is N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)(C)C)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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is FIJNPJIMVUCDHH-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16(2)21-14-29-23(27-21)17-10-6-8-12-19(17)26-20-13-9-7-11-18(20)24-28-22(15-30-24)25(3,4)5/h6-13,16,21-22,26H,14-15H2,1-5H3/t21-,22-/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-propan-2-yl-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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 405.54 g/mol, XLogP of 5.42, 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-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 10916509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).