3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate

C15H16F2N2O5S — CID 124737459

IUPAC3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)OCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C15H16F2N2O5S/c1-9(20)13(21)22-7-2-8-25-15-19-18-12(24-15)10-3-5-11(6-4-10)23-14(16)17/h3-6,9,14,20H,2,7-8H2,1H3/t9-/m0/s1
InChIKeyPSECRBIPAGTKBR-VIFPVBQESA-N
MW374.37 g/mol
LogP2.74
Rot. Bonds9

About 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate

3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate (PubChem CID 124737459) has the molecular formula C15H16F2N2O5S and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate
PubChem CID124737459
Molecular FormulaC15H16F2N2O5S
Molecular Weight374.37 g/mol
Exact Mass374.07
IUPAC Name3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)OCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C15H16F2N2O5S/c1-9(20)13(21)22-7-2-8-25-15-19-18-12(24-15)10-3-5-11(6-4-10)23-14(16)17/h3-6,9,14,20H,2,7-8H2,1H3/t9-/m0/s1
InChIKeyPSECRBIPAGTKBR-VIFPVBQESA-N
XLogP2.74
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate 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

4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2668274
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 112787171
3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42145322
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 112787187
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7632998
(2S)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 52508655
2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 55631559

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate?
The IUPAC name of 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate (CID 124737459) is 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate.
What is the SMILES notation for 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate?
The canonical SMILES for 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate is C[C@H](O)C(=O)OCCCSc1nnc(-c2ccc(OC(F)F)cc2)o1.
What is the InChIKey of 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate?
The InChIKey is PSECRBIPAGTKBR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16F2N2O5S/c1-9(20)13(21)22-7-2-8-25-15-19-18-12(24-15)10-3-5-11(6-4-10)23-14(16)17/h3-6,9,14,20H,2,7-8H2,1H3/t9-/m0/s1.
What are the key properties of 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate?
3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate has a molecular weight of 374.37 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate is sourced from PubChem (CID 124737459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).