(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C22H20ClFN4O3S — CID 41178289

IUPAC(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(Cl)cc2)s1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN4O3S/c23-16-3-7-18(8-4-16)31-13-19-26-27-22(32-19)25-21(30)15-11-20(29)28(12-15)10-9-14-1-5-17(24)6-2-14/h1-8,15H,9-13H2,(H,25,27,30)/t15-/m1/s1
InChIKeyOMYBRBMGUXSRQL-OAHLLOKOSA-N
MW474.95 g/mol
LogP3.94
Rot. Bonds8

About (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41178289) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID41178289
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(COc2ccc(Cl)cc2)s1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN4O3S/c23-16-3-7-18(8-4-16)31-13-19-26-27-22(32-19)25-21(30)15-11-20(29)28(12-15)10-9-14-1-5-17(24)6-2-14/h1-8,15H,9-13H2,(H,25,27,30)/t15-/m1/s1
InChIKeyOMYBRBMGUXSRQL-OAHLLOKOSA-N
XLogP3.94
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 7337089
1-[2-(4-fluorophenyl)ethyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6463482
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 6497453
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7337096
(3R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41178293
N-(5-chloro-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6462967
(3S)-1-[(4-chlorophenyl)methyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 39039277
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080603
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 6497391
1-[(4-fluorophenyl)methyl]-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 42655677
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374483
(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066165

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 41178289) is (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OMYBRBMGUXSRQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c23-16-3-7-18(8-4-16)31-13-19-26-27-22(32-19)25-21(30)15-11-20(29)28(12-15)10-9-14-1-5-17(24)6-2-14/h1-8,15H,9-13H2,(H,25,27,30)/t15-/m1/s1.
What are the key properties of (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41178289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).