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

C19H19N3O3S2 — CID 24524721

IUPAC3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2ccc(-c3ccc(OC)cc3)o2)s1
InChIInChI=1S/C19H19N3O3S2/c1-3-12-26-19-22-21-18(27-19)20-17(23)11-9-15-8-10-16(25-15)13-4-6-14(24-2)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,20,21,23)
InChIKeyPJWCSEMHWCTZDF-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.66
Rot. Bonds9

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

3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24524721) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID24524721
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2ccc(-c3ccc(OC)cc3)o2)s1
InChIInChI=1S/C19H19N3O3S2/c1-3-12-26-19-22-21-18(27-19)20-17(23)11-9-15-8-10-16(25-15)13-4-6-14(24-2)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,20,21,23)
InChIKeyPJWCSEMHWCTZDF-UHFFFAOYSA-N
XLogP4.66
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
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

3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
3-[5-(4-methoxyphenyl)furan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 24524663
3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16592460
N-(7-methoxyquinolin-3-yl)-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 95744968
4-(4-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
3-[5-(4-chlorophenyl)furan-2-yl]-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 22333366
N-(3,5-dimethylphenyl)-3-[5-(4-methoxyphenyl)furan-2-yl]propanamide
CID 22587459
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
3-[5-(4-methoxyphenyl)furan-2-yl]-N-propylpropanamide
CID 22587421
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 24524721) is 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is C=CCSc1nnc(NC(=O)CCc2ccc(-c3ccc(OC)cc3)o2)s1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is PJWCSEMHWCTZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-3-12-26-19-22-21-18(27-19)20-17(23)11-9-15-8-10-16(25-15)13-4-6-14(24-2)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,20,21,23).
What are the key properties of 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 401.51 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24524721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).