1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C22H30N4O4S — CID 24979546

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)s1
InChIInChI=1S/C22H30N4O4S/c1-5-15(6-2)21-24-25-22(31-21)23-20(28)16-12-19(27)26(13-16)10-9-14-7-8-17(29-3)18(11-14)30-4/h7-8,11,15-16H,5-6,9-10,12-13H2,1-4H3,(H,23,25,28)
InChIKeyVKPANWIVBHJCSV-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.49
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 24979546) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID24979546
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)s1
InChIInChI=1S/C22H30N4O4S/c1-5-15(6-2)21-24-25-22(31-21)23-20(28)16-12-19(27)26(13-16)10-9-14-7-8-17(29-3)18(11-14)30-4/h7-8,11,15-16H,5-6,9-10,12-13H2,1-4H3,(H,23,25,28)
InChIKeyVKPANWIVBHJCSV-UHFFFAOYSA-N
XLogP3.49
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 24979546) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is CCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)s1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is VKPANWIVBHJCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-5-15(6-2)21-24-25-22(31-21)23-20(28)16-12-19(27)26(13-16)10-9-14-7-8-17(29-3)18(11-14)30-4/h7-8,11,15-16H,5-6,9-10,12-13H2,1-4H3,(H,23,25,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 24979546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).