(2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

C16H17FN4O3S3 — CID 40974834

IUPAC(2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESC=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C16H17FN4O3S3/c1-2-10-25-16-20-19-15(26-16)18-14(22)12-7-5-9-21(12)27(23,24)13-8-4-3-6-11(13)17/h2-4,6,8,12H,1,5,7,9-10H2,(H,18,19,22)/t12-/m1/s1
InChIKeyOVHHYWSLXDVLMZ-GFCCVEGCSA-N
MW428.54 g/mol
LogP2.75
Rot. Bonds7

About (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

(2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 40974834) has the molecular formula C16H17FN4O3S3 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID40974834
Molecular FormulaC16H17FN4O3S3
Molecular Weight428.54 g/mol
Exact Mass428.04
IUPAC Name(2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESC=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C16H17FN4O3S3/c1-2-10-25-16-20-19-15(26-16)18-14(22)12-7-5-9-21(12)27(23,24)13-8-4-3-6-11(13)17/h2-4,6,8,12H,1,5,7,9-10H2,(H,18,19,22)/t12-/m1/s1
InChIKeyOVHHYWSLXDVLMZ-GFCCVEGCSA-N
XLogP2.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4880569
(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 100529228
1-(2-fluorophenyl)sulfonyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 24644538
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 100505999
1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24644596
1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 133187684
(2S)-N-(2,4-difluorophenyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11936672
(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 8697383
4,4-difluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167864114
1-(2-fluorophenyl)sulfonyl-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 24641779
N'-(5-ethyl-4-methylthiophene-2-carbonyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carbohydrazide
CID 24643981

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (CID 40974834) is (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)s1.
What is the InChIKey of (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is OVHHYWSLXDVLMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17FN4O3S3/c1-2-10-25-16-20-19-15(26-16)18-14(22)12-7-5-9-21(12)27(23,24)13-8-4-3-6-11(13)17/h2-4,6,8,12H,1,5,7,9-10H2,(H,18,19,22)/t12-/m1/s1.
What are the key properties of (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
(2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 40974834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).