2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole

C27H25NOS — CID 23938041

IUPAC2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(-c2nc(SC(CCC3CC3)c3ccccc3)oc2-c2ccccc2)cc1
InChIInChI=1S/C27H25NOS/c1-4-10-21(11-5-1)24(19-18-20-16-17-20)30-27-28-25(22-12-6-2-7-13-22)26(29-27)23-14-8-3-9-15-23/h1-15,20,24H,16-19H2
InChIKeyHSOPHBOKJZLTKL-UHFFFAOYSA-N
MW411.57 g/mol
LogP8.03
Rot. Bonds8

About 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole

2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole (PubChem CID 23938041) has the molecular formula C27H25NOS and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole
PubChem CID23938041
Molecular FormulaC27H25NOS
Molecular Weight411.57 g/mol
Exact Mass411.17
IUPAC Name2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(-c2nc(SC(CCC3CC3)c3ccccc3)oc2-c2ccccc2)cc1
InChIInChI=1S/C27H25NOS/c1-4-10-21(11-5-1)24(19-18-20-16-17-20)30-27-28-25(22-12-6-2-7-13-22)26(29-27)23-14-8-3-9-15-23/h1-15,20,24H,16-19H2
InChIKeyHSOPHBOKJZLTKL-UHFFFAOYSA-N
XLogP8.03
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole (CID 23938041) is 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole is c1ccc(-c2nc(SC(CCC3CC3)c3ccccc3)oc2-c2ccccc2)cc1.
What is the InChIKey of 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole?
The InChIKey is HSOPHBOKJZLTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NOS/c1-4-10-21(11-5-1)24(19-18-20-16-17-20)30-27-28-25(22-12-6-2-7-13-22)26(29-27)23-14-8-3-9-15-23/h1-15,20,24H,16-19H2.
What are the key properties of 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole?
2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole has a molecular weight of 411.57 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1-phenylpropyl)sulfanyl-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 23938041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).