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

C30H25N3O2 — CID 10994174

IUPAC2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESc1ccc([C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](c4ccccc4)CO3)=N2)cc1
InChIInChI=1S/C30H25N3O2/c1-3-11-21(12-4-1)27-19-34-29(32-27)23-15-7-9-17-25(23)31-26-18-10-8-16-24(26)30-33-28(20-35-30)22-13-5-2-6-14-22/h1-18,27-28,31H,19-20H2/t27-,28-/m1/s1
InChIKeyXNJWYGLETUBABU-VSGBNLITSA-N
MW459.55 g/mol
LogP6.47
Rot. Bonds6

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

2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (PubChem CID 10994174) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
PubChem CID10994174
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESc1ccc([C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](c4ccccc4)CO3)=N2)cc1
InChIInChI=1S/C30H25N3O2/c1-3-11-21(12-4-1)27-19-34-29(32-27)23-15-7-9-17-25(23)31-26-18-10-8-16-24(26)30-33-28(20-35-30)22-13-5-2-6-14-22/h1-18,27-28,31H,19-20H2/t27-,28-/m1/s1
InChIKeyXNJWYGLETUBABU-VSGBNLITSA-N
XLogP6.47
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The IUPAC name of 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (CID 10994174) is 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.
What is the SMILES notation for 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The canonical SMILES for 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is c1ccc([C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](c4ccccc4)CO3)=N2)cc1.
What is the InChIKey of 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The InChIKey is XNJWYGLETUBABU-VSGBNLITSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-3-11-21(12-4-1)27-19-34-29(32-27)23-15-7-9-17-25(23)31-26-18-10-8-16-24(26)30-33-28(20-35-30)22-13-5-2-6-14-22/h1-18,27-28,31H,19-20H2/t27-,28-/m1/s1.
What are the key properties of 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline has a molecular weight of 459.55 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is sourced from PubChem (CID 10994174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).