1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

C21H18FN5O2S — CID 129285393

IUPAC1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCNC(=O)c1cccc(-c2ccc3nc(NC(=O)C4(F)CCN(C#N)C4)sc3c2)c1
InChIInChI=1S/C21H18FN5O2S/c1-24-18(28)15-4-2-3-13(9-15)14-5-6-16-17(10-14)30-20(25-16)26-19(29)21(22)7-8-27(11-21)12-23/h2-6,9-10H,7-8,11H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyCFZKYYXJMZSXLK-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.16
Rot. Bonds4

About 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 129285393) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID129285393
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCNC(=O)c1cccc(-c2ccc3nc(NC(=O)C4(F)CCN(C#N)C4)sc3c2)c1
InChIInChI=1S/C21H18FN5O2S/c1-24-18(28)15-4-2-3-13(9-15)14-5-6-16-17(10-14)30-20(25-16)26-19(29)21(22)7-8-27(11-21)12-23/h2-6,9-10H,7-8,11H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyCFZKYYXJMZSXLK-UHFFFAOYSA-N
XLogP3.16
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide
CID 174430959
1-cyano-N-[6-(5-methyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980455
1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981004
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504677
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 153362558
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 141404448
3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
CID 108742800

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (CID 129285393) is 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is CNC(=O)c1cccc(-c2ccc3nc(NC(=O)C4(F)CCN(C#N)C4)sc3c2)c1.
What is the InChIKey of 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is CFZKYYXJMZSXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-24-18(28)15-4-2-3-13(9-15)14-5-6-16-17(10-14)30-20(25-16)26-19(29)21(22)7-8-27(11-21)12-23/h2-6,9-10H,7-8,11H2,1H3,(H,24,28)(H,25,26,29).
What are the key properties of 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-fluoro-N-[6-[3-(methylcarbamoyl)phenyl]-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 129285393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).