3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C19H20N4O2S2 — CID 16592460

IUPAC3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2ncc(-c3ccc(C)c(C)c3)o2)s1
InChIInChI=1S/C19H20N4O2S2/c1-4-9-26-19-23-22-18(27-19)21-16(24)7-8-17-20-11-15(25-17)14-6-5-12(2)13(3)10-14/h4-6,10-11H,1,7-9H2,2-3H3,(H,21,22,24)
InChIKeyOGQXCMMSZHSVME-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.66
Rot. Bonds8

About 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 16592460) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID16592460
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2ncc(-c3ccc(C)c(C)c3)o2)s1
InChIInChI=1S/C19H20N4O2S2/c1-4-9-26-19-23-22-18(27-19)21-16(24)7-8-17-20-11-15(25-17)14-6-5-12(2)13(3)10-14/h4-6,10-11H,1,7-9H2,2-3H3,(H,21,22,24)
InChIKeyOGQXCMMSZHSVME-UHFFFAOYSA-N
XLogP4.66
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 16592460) is 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is C=CCSc1nnc(NC(=O)CCc2ncc(-c3ccc(C)c(C)c3)o2)s1.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is OGQXCMMSZHSVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-4-9-26-19-23-22-18(27-19)21-16(24)7-8-17-20-11-15(25-17)14-6-5-12(2)13(3)10-14/h4-6,10-11H,1,7-9H2,2-3H3,(H,21,22,24).
What are the key properties of 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 400.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 16592460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).