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

C31H27N3OS — CID 56930223

IUPAC2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline
SMILESc1ccc(C[C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](c4ccccc4)CS3)=N2)cc1
InChIInChI=1S/C31H27N3OS/c1-3-11-22(12-4-1)19-24-20-35-30(32-24)25-15-7-9-17-27(25)33-28-18-10-8-16-26(28)31-34-29(21-36-31)23-13-5-2-6-14-23/h1-18,24,29,33H,19-21H2/t24-,29+/m0/s1
InChIKeyRNTFNKGBWXERSQ-PWUYWRBVSA-N
MW489.64 g/mol
LogP7.05
Rot. Bonds7

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

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline (PubChem CID 56930223) has the molecular formula C31H27N3OS and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline
PubChem CID56930223
Molecular FormulaC31H27N3OS
Molecular Weight489.64 g/mol
Exact Mass489.19
IUPAC Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline
SMILESc1ccc(C[C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](c4ccccc4)CS3)=N2)cc1
InChIInChI=1S/C31H27N3OS/c1-3-11-22(12-4-1)19-24-20-35-30(32-24)25-15-7-9-17-27(25)33-28-18-10-8-16-26(28)31-34-29(21-36-31)23-13-5-2-6-14-23/h1-18,24,29,33H,19-21H2/t24-,29+/m0/s1
InChIKeyRNTFNKGBWXERSQ-PWUYWRBVSA-N
XLogP7.05
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.05
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-phenyl-4,5-dihydro-1,3-thiazol-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

Related Compounds

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
CID 11049225
N-benzyl-2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]aniline
CID 102499049
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
CID 10895469
2-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 136749627
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline
CID 102499053
(4S)-4-benzyl-2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
CID 697622
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]thiophen-3-amine
CID 24805330
[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-trimethylsilane
CID 141438666
(4R)-4-benzyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 25010932
(4S)-4-benzyl-2-[2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]sulfanylphenyl]-4,5-dihydro-1,3-oxazole
CID 101496730
N-[2-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-tert-butyl-1,2,4-triazin-3-amine
CID 102106032
4-benzyl-2-(2-iodylphenyl)-4,5-dihydro-1,3-oxazole
CID 135070410

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-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline?
The IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline (CID 56930223) is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-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-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline?
The canonical SMILES for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline is c1ccc(C[C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](c4ccccc4)CS3)=N2)cc1.
What is the InChIKey of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline?
The InChIKey is RNTFNKGBWXERSQ-PWUYWRBVSA-N. The full InChI is InChI=1S/C31H27N3OS/c1-3-11-22(12-4-1)19-24-20-35-30(32-24)25-15-7-9-17-27(25)33-28-18-10-8-16-26(28)31-34-29(21-36-31)23-13-5-2-6-14-23/h1-18,24,29,33H,19-21H2/t24-,29+/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline?
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline has a molecular weight of 489.64 g/mol, XLogP of 7.05, 7 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-phenyl-4,5-dihydro-1,3-thiazol-2-yl]phenyl]aniline is sourced from PubChem (CID 56930223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).