N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide

C22H21FN4O2S — CID 40966157

IUPACN-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
SMILESCCc1ccccc1N1C[C@H](c2nnc(NC(=O)Cc3ccc(F)cc3)s2)CC1=O
InChIInChI=1S/C22H21FN4O2S/c1-2-15-5-3-4-6-18(15)27-13-16(12-20(27)29)21-25-26-22(30-21)24-19(28)11-14-7-9-17(23)10-8-14/h3-10,16H,2,11-13H2,1H3,(H,24,26,28)/t16-/m1/s1
InChIKeyUPJHAMMLIQXSMD-MRXNPFEDSA-N
MW424.50 g/mol
LogP3.94
Rot. Bonds6

About N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide

N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 40966157) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
PubChem CID40966157
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
SMILESCCc1ccccc1N1C[C@H](c2nnc(NC(=O)Cc3ccc(F)cc3)s2)CC1=O
InChIInChI=1S/C22H21FN4O2S/c1-2-15-5-3-4-6-18(15)27-13-16(12-20(27)29)21-25-26-22(30-21)24-19(28)11-14-7-9-17(23)10-8-14/h3-10,16H,2,11-13H2,1H3,(H,24,26,28)/t16-/m1/s1
InChIKeyUPJHAMMLIQXSMD-MRXNPFEDSA-N
XLogP3.94
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 17204243
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 28740567
ethyl 2-[[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 17203421
2-(2,4-dichlorophenoxy)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203833
4-acetamido-N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966012
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 40975302
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide
CID 17203339
[4-[[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 40966035
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 17203643
N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 40966112
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 40966076

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide (CID 40966157) is N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide is CCc1ccccc1N1C[C@H](c2nnc(NC(=O)Cc3ccc(F)cc3)s2)CC1=O.
What is the InChIKey of N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is UPJHAMMLIQXSMD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-2-15-5-3-4-6-18(15)27-13-16(12-20(27)29)21-25-26-22(30-21)24-19(28)11-14-7-9-17(23)10-8-14/h3-10,16H,2,11-13H2,1H3,(H,24,26,28)/t16-/m1/s1.
What are the key properties of N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide?
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 424.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 40966157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).