2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide

C19H23N5O4S — CID 3974371

IUPAC2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H23N5O4S/c1-19(2,3)21-18(26)24-8-4-5-12(24)15(25)20-17-23-22-16(29-17)11-6-7-13-14(9-11)28-10-27-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,21,26)(H,20,23,25)
InChIKeyKWZSQAJMROOMFG-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.84
Rot. Bonds3

About 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide

2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide (PubChem CID 3974371) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
PubChem CID3974371
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H23N5O4S/c1-19(2,3)21-18(26)24-8-4-5-12(24)15(25)20-17-23-22-16(29-17)11-6-7-13-14(9-11)28-10-27-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,21,26)(H,20,23,25)
InChIKeyKWZSQAJMROOMFG-UHFFFAOYSA-N
XLogP2.84
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide
CID 3680835
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide
CID 42763245
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 4558190
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-bromophenyl)pyrrolidine-1,2-dicarboxamide
CID 42663260
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42663266
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-ethylphenyl)pyrrolidine-1,2-dicarboxamide
CID 42763284
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3359055
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 3447228
2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,6-dichlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3966522
1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758005
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376221

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide (CID 3974371) is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide is CC(C)(C)NC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
The InChIKey is KWZSQAJMROOMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-19(2,3)21-18(26)24-8-4-5-12(24)15(25)20-17-23-22-16(29-17)11-6-7-13-14(9-11)28-10-27-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,21,26)(H,20,23,25).
What are the key properties of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3974371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).