1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C22H20ClFN4O2S — CID 17225567

IUPAC1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(CCCc2ccccc2)s1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C22H20ClFN4O2S/c23-17-12-16(9-10-18(17)24)28-13-15(11-20(28)29)21(30)25-22-27-26-19(31-22)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,15H,4,7-8,11,13H2,(H,25,27,30)
InChIKeyNNWDCCPKMDHMNN-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.50
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 17225567) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID17225567
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(CCCc2ccccc2)s1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C22H20ClFN4O2S/c23-17-12-16(9-10-18(17)24)28-13-15(11-20(28)29)21(30)25-22-27-26-19(31-22)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,15H,4,7-8,11,13H2,(H,25,27,30)
InChIKeyNNWDCCPKMDHMNN-UHFFFAOYSA-N
XLogP4.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17225564
1-(3-methylphenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120756
(3R)-1-(3-chloro-4-fluorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 29099259
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225572
1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17118838
1-(3-methylphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120694
1-(3,5-dimethylphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120940
1-(2,4-dimethylphenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17152235
1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 17225505
(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7438452
1-(3-chloro-4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17081014
(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7438249

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 17225567) is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(CCCc2ccccc2)s1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is NNWDCCPKMDHMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c23-17-12-16(9-10-18(17)24)28-13-15(11-20(28)29)21(30)25-22-27-26-19(31-22)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,15H,4,7-8,11,13H2,(H,25,27,30).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 17225567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).