3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide

C22H21FN4O4S2 — CID 17204081

IUPAC3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C22H21FN4O4S2/c23-17-6-8-18(9-7-17)27-13-16(12-20(27)29)21-25-26-22(32-21)24-19(28)10-11-33(30,31)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,26,28)
InChIKeyUTAIGTQYTZQCOZ-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.14
Rot. Bonds8

About 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide

3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 17204081) has the molecular formula C22H21FN4O4S2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID17204081
Molecular FormulaC22H21FN4O4S2
Molecular Weight488.57 g/mol
Exact Mass488.10
IUPAC Name3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C22H21FN4O4S2/c23-17-6-8-18(9-7-17)27-13-16(12-20(27)29)21-25-26-22(32-21)24-19(28)10-11-33(30,31)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,26,28)
InChIKeyUTAIGTQYTZQCOZ-UHFFFAOYSA-N
XLogP3.14
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 17203643
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
CID 17204384
N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 17204050
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17203029
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 40966167
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966180
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 40966076
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203493
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17204177
N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17204228

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide (CID 17204081) is 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc(C2CC(=O)N(c3ccc(F)cc3)C2)s1.
What is the InChIKey of 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is UTAIGTQYTZQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S2/c23-17-6-8-18(9-7-17)27-13-16(12-20(27)29)21-25-26-22(32-21)24-19(28)10-11-33(30,31)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,26,28).
What are the key properties of 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide?
3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 488.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 17204081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).