1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C18H18N4O4S2 — CID 4800842

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C18H18N4O4S2/c1-2-7-27-18-21-20-17(28-18)19-16(24)11-8-15(23)22(10-11)12-3-4-13-14(9-12)26-6-5-25-13/h2-4,9,11H,1,5-8,10H2,(H,19,20,24)
InChIKeyIJFNBKOEIPKSQE-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.58
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 4800842) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID4800842
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C18H18N4O4S2/c1-2-7-27-18-21-20-17(28-18)19-16(24)11-8-15(23)22(10-11)12-3-4-13-14(9-12)26-6-5-25-13/h2-4,9,11H,1,5-8,10H2,(H,19,20,24)
InChIKeyIJFNBKOEIPKSQE-UHFFFAOYSA-N
XLogP2.58
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2059964
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617405
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 3520565
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 3918950
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 4282022
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4332506
1-(4-ethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 6494531
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6494533
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 7191248
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 15944921

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 4800842) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is C=CCSc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is IJFNBKOEIPKSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-2-7-27-18-21-20-17(28-18)19-16(24)11-8-15(23)22(10-11)12-3-4-13-14(9-12)26-6-5-25-13/h2-4,9,11H,1,5-8,10H2,(H,19,20,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 4800842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).