N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C19H22N4O3S2 — CID 16815773

IUPACN-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3nnc(SC4CCCC4)s3)CC2=O)c1
InChIInChI=1S/C19H22N4O3S2/c1-26-14-6-4-5-13(10-14)23-11-12(9-16(23)24)17(25)20-18-21-22-19(28-18)27-15-7-2-3-8-15/h4-6,10,12,15H,2-3,7-9,11H2,1H3,(H,20,21,25)
InChIKeyPLXSJQMJFKWHFN-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.57
Rot. Bonds6

About N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 16815773) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID16815773
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3nnc(SC4CCCC4)s3)CC2=O)c1
InChIInChI=1S/C19H22N4O3S2/c1-26-14-6-4-5-13(10-14)23-11-12(9-16(23)24)17(25)20-18-21-22-19(28-18)27-15-7-2-3-8-15/h4-6,10,12,15H,2-3,7-9,11H2,1H3,(H,20,21,25)
InChIKeyPLXSJQMJFKWHFN-UHFFFAOYSA-N
XLogP3.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40867300
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 45495950
(3S)-1-(3-methoxyphenyl)-5-oxo-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 41105958
(3S)-1-(4-methoxyphenyl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7483767
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388341
(3R)-1-(3-methoxyphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41145410
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322002
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40834154
1-(3-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120633
1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 16815773) is N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)Nc3nnc(SC4CCCC4)s3)CC2=O)c1.
What is the InChIKey of N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PLXSJQMJFKWHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-26-14-6-4-5-13(10-14)23-11-12(9-16(23)24)17(25)20-18-21-22-19(28-18)27-15-7-2-3-8-15/h4-6,10,12,15H,2-3,7-9,11H2,1H3,(H,20,21,25).
What are the key properties of N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16815773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).