1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C18H20N4O2S2 — CID 42947194

IUPAC1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CC(=O)N(c3cccc(CC)c3)C2)s1
InChIInChI=1S/C18H20N4O2S2/c1-3-8-25-18-21-20-17(26-18)19-16(24)13-10-15(23)22(11-13)14-7-5-6-12(4-2)9-14/h3,5-7,9,13H,1,4,8,10-11H2,2H3,(H,19,20,24)
InChIKeyBSWZAPNRXLYRCC-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.37
Rot. Bonds7

About 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 42947194) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID42947194
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CC(=O)N(c3cccc(CC)c3)C2)s1
InChIInChI=1S/C18H20N4O2S2/c1-3-8-25-18-21-20-17(26-18)19-16(24)13-10-15(23)22(11-13)14-7-5-6-12(4-2)9-14/h3,5-7,9,13H,1,4,8,10-11H2,2H3,(H,19,20,24)
InChIKeyBSWZAPNRXLYRCC-UHFFFAOYSA-N
XLogP3.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(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-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322002
(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7162126
N-(3-acetamidophenyl)-1-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42946699
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7483326
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17321976
(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7200092
(3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41105923
(3S)-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105895

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 42947194) is 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is C=CCSc1nnc(NC(=O)C2CC(=O)N(c3cccc(CC)c3)C2)s1.
What is the InChIKey of 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is BSWZAPNRXLYRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-3-8-25-18-21-20-17(26-18)19-16(24)13-10-15(23)22(11-13)14-7-5-6-12(4-2)9-14/h3,5-7,9,13H,1,4,8,10-11H2,2H3,(H,19,20,24).
What are the key properties of 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 388.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42947194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).