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

C19H23N5O4S — CID 3680835

IUPAC2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H23N5O4S/c1-2-3-8-20-19(26)24-9-4-5-13(24)16(25)21-18-23-22-17(29-18)12-6-7-14-15(10-12)28-11-27-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,26)(H,21,23,25)
InChIKeyWIQCAXNKMKVJJA-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.85
Rot. Bonds6

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

2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide (PubChem CID 3680835) 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-butylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide
PubChem CID3680835
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-butylpyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H23N5O4S/c1-2-3-8-20-19(26)24-9-4-5-13(24)16(25)21-18-23-22-17(29-18)12-6-7-14-15(10-12)28-11-27-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,26)(H,21,23,25)
InChIKeyWIQCAXNKMKVJJA-UHFFFAOYSA-N
XLogP2.85
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 7412054
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
CID 3974371
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 3447228
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-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42663266
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-benzoylpyrrolidine-2-carboxamide
CID 42763245
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-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 4558190
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-pentanoylpyrrolidine-2-carboxamide
CID 4241346
(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547

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-butylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide (CID 3680835) is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-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-butylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide is CCCCNC(=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-butylpyrrolidine-1,2-dicarboxamide?
The InChIKey is WIQCAXNKMKVJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-2-3-8-20-19(26)24-9-4-5-13(24)16(25)21-18-23-22-17(29-18)12-6-7-14-15(10-12)28-11-27-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,26)(H,21,23,25).
What are the key properties of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide?
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.85, 6 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-butylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3680835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).