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

C22H20FN5O3S — CID 17204177

IUPACN-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(F)cc4)C3)s2)c1
InChIInChI=1S/C22H20FN5O3S/c1-2-18(29)24-16-5-3-4-13(10-16)20(31)25-22-27-26-21(32-22)14-11-19(30)28(12-14)17-8-6-15(23)7-9-17/h3-10,14H,2,11-12H2,1H3,(H,24,29)(H,25,27,31)
InChIKeyJPWDSUMSGNUWQZ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.80
Rot. Bonds6

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

N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide (PubChem CID 17204177) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
PubChem CID17204177
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC NameN-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(F)cc4)C3)s2)c1
InChIInChI=1S/C22H20FN5O3S/c1-2-18(29)24-16-5-3-4-13(10-16)20(31)25-22-27-26-21(32-22)14-11-19(30)28(12-14)17-8-6-15(23)7-9-17/h3-10,14H,2,11-12H2,1H3,(H,24,29)(H,25,27,31)
InChIKeyJPWDSUMSGNUWQZ-UHFFFAOYSA-N
XLogP3.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17204181
3-benzamido-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203887
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 17203643
3-bromo-N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203058
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17203029
4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203945
N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 40966368
3-chloro-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203035
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
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
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
CID 17204384

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
The IUPAC name of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide (CID 17204177) is N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
The canonical SMILES for N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(F)cc4)C3)s2)c1.
What is the InChIKey of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
The InChIKey is JPWDSUMSGNUWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-2-18(29)24-16-5-3-4-13(10-16)20(31)25-22-27-26-21(32-22)14-11-19(30)28(12-14)17-8-6-15(23)7-9-17/h3-10,14H,2,11-12H2,1H3,(H,24,29)(H,25,27,31).
What are the key properties of N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide?
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide has a molecular weight of 453.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide is sourced from PubChem (CID 17204177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).