N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C19H20N4O4S — CID 53006707

IUPACN-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCCN2C(=O)C2CCC2)s1
InChIInChI=1S/C19H20N4O4S/c24-16(20-12-6-7-14-15(9-12)27-10-26-14)18-22-21-17(28-18)13-5-2-8-23(13)19(25)11-3-1-4-11/h6-7,9,11,13H,1-5,8,10H2,(H,20,24)
InChIKeyWQZRHIXZMBWRIA-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.98
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53006707) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53006707
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCCN2C(=O)C2CCC2)s1
InChIInChI=1S/C19H20N4O4S/c24-16(20-12-6-7-14-15(9-12)27-10-26-14)18-22-21-17(28-18)13-5-2-8-23(13)19(25)11-3-1-4-11/h6-7,9,11,13H,1-5,8,10H2,(H,20,24)
InChIKeyWQZRHIXZMBWRIA-UHFFFAOYSA-N
XLogP2.98
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070960
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070467
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070942
N-(1,3-benzodioxol-5-yl)-5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072316
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070977
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070428
N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072314
N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072572
N-(1,3-benzodioxol-5-yl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072318
5-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072237
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890915

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53006707) is N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCCN2C(=O)C2CCC2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WQZRHIXZMBWRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-16(20-12-6-7-14-15(9-12)27-10-26-14)18-22-21-17(28-18)13-5-2-8-23(13)19(25)11-3-1-4-11/h6-7,9,11,13H,1-5,8,10H2,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53006707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).