N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C21H25N5O4S — CID 22513580

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N5O4S/c1-13(14-6-7-16-17(12-14)30-11-10-29-16)22-19(28)15-4-2-8-25(15)20-23-24-21(31-20)26-9-3-5-18(26)27/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,22,28)
InChIKeyZMMSLNCRPVGAKE-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.28
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 22513580) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID22513580
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N5O4S/c1-13(14-6-7-16-17(12-14)30-11-10-29-16)22-19(28)15-4-2-8-25(15)20-23-24-21(31-20)26-9-3-5-18(26)27/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,22,28)
InChIKeyZMMSLNCRPVGAKE-UHFFFAOYSA-N
XLogP2.28
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 22513580) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZMMSLNCRPVGAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13(14-6-7-16-17(12-14)30-11-10-29-16)22-19(28)15-4-2-8-25(15)20-23-24-21(31-20)26-9-3-5-18(26)27/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,22,28).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22513580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).