N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C22H18FN5O3S2 — CID 95071657

IUPACN-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C22H18FN5O3S2/c23-15-8-1-2-9-16(15)25-20(29)22-27-26-21(32-22)17-10-5-13-28(17)33(30,31)18-11-3-6-14-7-4-12-24-19(14)18/h1-4,6-9,11-12,17H,5,10,13H2,(H,25,29)/t17-/m0/s1
InChIKeyOQERCFOAALYDGI-KRWDZBQOSA-N
MW483.55 g/mol
LogP4.00
Rot. Bonds5

About N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071657) has the molecular formula C22H18FN5O3S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071657
Molecular FormulaC22H18FN5O3S2
Molecular Weight483.55 g/mol
Exact Mass483.08
IUPAC NameN-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C22H18FN5O3S2/c23-15-8-1-2-9-16(15)25-20(29)22-27-26-21(32-22)17-10-5-13-28(17)33(30,31)18-11-3-6-14-7-4-12-24-19(14)18/h1-4,6-9,11-12,17H,5,10,13H2,(H,25,29)/t17-/m0/s1
InChIKeyOQERCFOAALYDGI-KRWDZBQOSA-N
XLogP4.00
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-5-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072908
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071709
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071646
5-[(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071649
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072918
5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072893
5-[(2R)-1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071626
N-(2,4-difluorophenyl)-5-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072865
5-[1-(3-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072902
N-(4-fluorophenyl)-5-[(2S)-1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071238
N-(2,4-difluorophenyl)-5-[(2R)-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071609
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072669

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071657) is N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)s1.
What is the InChIKey of N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OQERCFOAALYDGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18FN5O3S2/c23-15-8-1-2-9-16(15)25-20(29)22-27-26-21(32-22)17-10-5-13-28(17)33(30,31)18-11-3-6-14-7-4-12-24-19(14)18/h1-4,6-9,11-12,17H,5,10,13H2,(H,25,29)/t17-/m0/s1.
What are the key properties of N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).