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

C19H23FN4O2S — CID 7288689

IUPAC(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H23FN4O2S/c1-2-3-4-7-16(25)24-12-5-6-15(24)17(26)21-19-23-22-18(27-19)13-8-10-14(20)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,21,23,26)/t15-/m0/s1
InChIKeyVWBJJDCNGCGXEY-HNNXBMFYSA-N
MW390.48 g/mol
LogP3.85
Rot. Bonds7

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

(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide (PubChem CID 7288689) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
PubChem CID7288689
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H23FN4O2S/c1-2-3-4-7-16(25)24-12-5-6-15(24)17(26)21-19-23-22-18(27-19)13-8-10-14(20)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,21,23,26)/t15-/m0/s1
InChIKeyVWBJJDCNGCGXEY-HNNXBMFYSA-N
XLogP3.85
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-pentanoylpyrrolidine-2-carboxamide
CID 4241346
(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 7412054
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-nonanoylpyrrolidine-2-carboxamide
CID 98396532
1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 5145787
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3,5,5-trimethylhexanoyl)pyrrolidine-2-carboxamide
CID 3912560
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 4529748
1-(4-butoxybenzoyl)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662187
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757600
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 46120119
1-N-(2,4-dichlorophenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4566008
1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3380813

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide (CID 7288689) is (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide is CCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
The InChIKey is VWBJJDCNGCGXEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-2-3-4-7-16(25)24-12-5-6-15(24)17(26)21-19-23-22-18(27-19)13-8-10-14(20)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,21,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 7288689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).