1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C18H14F2N4O2S3 — CID 146086493

IUPAC1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C18H14F2N4O2S3/c19-11-3-4-14(13(20)7-11)24-8-10(6-15(24)25)16(26)21-17-22-23-18(29-17)28-9-12-2-1-5-27-12/h1-5,7,10H,6,8-9H2,(H,21,22,26)
InChIKeyMJJUFBJGAMETQF-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.16
Rot. Bonds6

About 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 146086493) has the molecular formula C18H14F2N4O2S3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID146086493
Molecular FormulaC18H14F2N4O2S3
Molecular Weight452.53 g/mol
Exact Mass452.02
IUPAC Name1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)C1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C18H14F2N4O2S3/c19-11-3-4-14(13(20)7-11)24-8-10(6-15(24)25)16(26)21-17-22-23-18(29-17)28-9-12-2-1-5-27-12/h1-5,7,10H,6,8-9H2,(H,21,22,26)
InChIKeyMJJUFBJGAMETQF-UHFFFAOYSA-N
XLogP4.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.16
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

1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086495
1-(2,4-difluorophenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 46404177
1-(2,4-difluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55624061
(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 52506157
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 2413273
(3S)-1-(4-fluorophenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7483866
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40867872
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483887
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 146086493) is 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)C1CC(=O)N(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is MJJUFBJGAMETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S3/c19-11-3-4-14(13(20)7-11)24-8-10(6-15(24)25)16(26)21-17-22-23-18(29-17)28-9-12-2-1-5-27-12/h1-5,7,10H,6,8-9H2,(H,21,22,26).
What are the key properties of 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 146086493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).