1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C22H22FN5O2S — CID 5145787

IUPAC1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H22FN5O2S/c1-2-14-5-11-17(12-6-14)24-22(30)28-13-3-4-18(28)19(29)25-21-27-26-20(31-21)15-7-9-16(23)10-8-15/h5-12,18H,2-4,13H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyORBAOCOBFNRLRN-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.54
Rot. Bonds5

About 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 5145787) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID5145787
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H22FN5O2S/c1-2-14-5-11-17(12-6-14)24-22(30)28-13-3-4-18(28)19(29)25-21-27-26-20(31-21)15-7-9-16(23)10-8-15/h5-12,18H,2-4,13H2,1H3,(H,24,30)(H,25,27,29)
InChIKeyORBAOCOBFNRLRN-UHFFFAOYSA-N
XLogP4.54
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 7412054
(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
CID 42757596
1-N-(2,4-dichlorophenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4566008
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-ethylphenyl)pyrrolidine-1,2-dicarboxamide
CID 42763284
1-N-(3-ethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758138
1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42764745
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide
CID 3912560
(2R)-1-N-(4-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468552
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 4558190
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42663266

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 5145787) is 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is CCc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is ORBAOCOBFNRLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-2-14-5-11-17(12-6-14)24-22(30)28-13-3-4-18(28)19(29)25-21-27-26-20(31-21)15-7-9-16(23)10-8-15/h5-12,18H,2-4,13H2,1H3,(H,24,30)(H,25,27,29).
What are the key properties of 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 5145787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).