1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C19H22N4O4S — CID 4801271

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C19H22N4O4S/c1-11(2)7-16-21-22-19(28-16)20-18(25)12-8-17(24)23(10-12)13-3-4-14-15(9-13)27-6-5-26-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22,25)
InChIKeyIMYNQLSPPTXGDJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.50
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 4801271) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID4801271
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
InChIInChI=1S/C19H22N4O4S/c1-11(2)7-16-21-22-19(28-16)20-18(25)12-8-17(24)23(10-12)13-3-4-14-15(9-13)27-6-5-26-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22,25)
InChIKeyIMYNQLSPPTXGDJ-UHFFFAOYSA-N
XLogP2.50
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 4801271) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)Cc1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IMYNQLSPPTXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-11(2)7-16-21-22-19(28-16)20-18(25)12-8-17(24)23(10-12)13-3-4-14-15(9-13)27-6-5-26-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,22,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4801271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).