(4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole

C25H30N2O2S2 — CID 10575714

IUPAC(4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCSC[C@@H]1N=C(C(C)(C)C2=N[C@@H](CSC)[C@H](c3ccccc3)O2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H30N2O2S2/c1-25(2,23-26-19(15-30-3)21(28-23)17-11-7-5-8-12-17)24-27-20(16-31-4)22(29-24)18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20-,21-,22-/m0/s1
InChIKeyICHWSKHKGBWHSP-CMOCDZPBSA-N
MW454.66 g/mol
LogP5.82
Rot. Bonds8

About (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole

(4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 10575714) has the molecular formula C25H30N2O2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID10575714
Molecular FormulaC25H30N2O2S2
Molecular Weight454.66 g/mol
Exact Mass454.17
IUPAC Name(4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCSC[C@@H]1N=C(C(C)(C)C2=N[C@@H](CSC)[C@H](c3ccccc3)O2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H30N2O2S2/c1-25(2,23-26-19(15-30-3)21(28-23)17-11-7-5-8-12-17)24-27-20(16-31-4)22(29-24)18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20-,21-,22-/m0/s1
InChIKeyICHWSKHKGBWHSP-CMOCDZPBSA-N
XLogP5.82
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole (CID 10575714) is (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole is CSC[C@@H]1N=C(C(C)(C)C2=N[C@@H](CSC)[C@H](c3ccccc3)O2)O[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is ICHWSKHKGBWHSP-CMOCDZPBSA-N. The full InChI is InChI=1S/C25H30N2O2S2/c1-25(2,23-26-19(15-30-3)21(28-23)17-11-7-5-8-12-17)24-27-20(16-31-4)22(29-24)18-13-9-6-10-14-18/h5-14,19-22H,15-16H2,1-4H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole?
(4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 454.66 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(methylsulfanylmethyl)-2-[2-[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10575714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).