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

C19H17FN4O2S3 — CID 146086495

IUPAC1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccs4)s3)CC2=O)cc1F
InChIInChI=1S/C19H17FN4O2S3/c1-11-4-5-13(8-15(11)20)24-9-12(7-16(24)25)17(26)21-18-22-23-19(29-18)28-10-14-3-2-6-27-14/h2-6,8,12H,7,9-10H2,1H3,(H,21,22,26)
InChIKeyWHUHXDKYASIRSG-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.33
Rot. Bonds6

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

1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 146086495) has the molecular formula C19H17FN4O2S3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID146086495
Molecular FormulaC19H17FN4O2S3
Molecular Weight448.57 g/mol
Exact Mass448.05
IUPAC Name1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccs4)s3)CC2=O)cc1F
InChIInChI=1S/C19H17FN4O2S3/c1-11-4-5-13(8-15(11)20)24-9-12(7-16(24)25)17(26)21-18-22-23-19(29-18)28-10-14-3-2-6-27-14/h2-6,8,12H,7,9-10H2,1H3,(H,21,22,26)
InChIKeyWHUHXDKYASIRSG-UHFFFAOYSA-N
XLogP4.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.33
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-(2,4-difluorophenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086493
(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7200092
1-(3,4-dimethylphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082422
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 41105996
(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
1-(3,4-dimethylphenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17082460
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
(3S)-1-(4-methylphenyl)-5-oxo-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483526
N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322002
(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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 146086495) is 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3nnc(SCc4cccs4)s3)CC2=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is WHUHXDKYASIRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S3/c1-11-4-5-13(8-15(11)20)24-9-12(7-16(24)25)17(26)21-18-22-23-19(29-18)28-10-14-3-2-6-27-14/h2-6,8,12H,7,9-10H2,1H3,(H,21,22,26).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 146086495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).