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

C22H29FN4O2S — CID 3912560

IUPACN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide
SMILESCC(CC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc(F)cc2)s1)CC(C)(C)C
InChIInChI=1S/C22H29FN4O2S/c1-14(13-22(2,3)4)12-18(28)27-11-5-6-17(27)19(29)24-21-26-25-20(30-21)15-7-9-16(23)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,24,26,29)
InChIKeyOKWWNCWIOKPZLA-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.74
Rot. Bonds6

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

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide (PubChem CID 3912560) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide
PubChem CID3912560
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide
SMILESCC(CC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc(F)cc2)s1)CC(C)(C)C
InChIInChI=1S/C22H29FN4O2S/c1-14(13-22(2,3)4)12-18(28)27-11-5-6-17(27)19(29)24-21-26-25-20(30-21)15-7-9-16(23)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,24,26,29)
InChIKeyOKWWNCWIOKPZLA-UHFFFAOYSA-N
XLogP4.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 46120119
(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 7412054
1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 5145787
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070
1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547
1-N-(2,4-dichlorophenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4566008
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-pentanoylpyrrolidine-2-carboxamide
CID 4241346
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
3,5,5-trimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)hexanamide
CID 134157729
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
(2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 95786845

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide (CID 3912560) is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide is CC(CC(=O)N1CCCC1C(=O)Nc1nnc(-c2ccc(F)cc2)s1)CC(C)(C)C.
What is the InChIKey of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide?
The InChIKey is OKWWNCWIOKPZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-14(13-22(2,3)4)12-18(28)27-11-5-6-17(27)19(29)24-21-26-25-20(30-21)15-7-9-16(23)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,24,26,29).
What are the key properties of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide?
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3912560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).