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

C18H22FN5O2S — CID 7412054

IUPAC(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H22FN5O2S/c1-2-3-10-20-18(26)24-11-4-5-14(24)15(25)21-17-23-22-16(27-17)12-6-8-13(19)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,20,26)(H,21,23,25)/t14-/m1/s1
InChIKeyXQRKZDHIOYLEIH-CQSZACIVSA-N
MW391.47 g/mol
LogP3.26
Rot. Bonds6

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

(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 7412054) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID7412054
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC Name(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H22FN5O2S/c1-2-3-10-20-18(26)24-11-4-5-14(24)15(25)21-17-23-22-16(27-17)12-6-8-13(19)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,20,26)(H,21,23,25)/t14-/m1/s1
InChIKeyXQRKZDHIOYLEIH-CQSZACIVSA-N
XLogP3.26
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide
CID 3680835
1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 5145787
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
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
1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547
1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4590207
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3380813
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 4529748

Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 7412054) is (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is CCCCNC(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is XQRKZDHIOYLEIH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-2-3-10-20-18(26)24-11-4-5-14(24)15(25)21-17-23-22-16(27-17)12-6-8-13(19)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,20,26)(H,21,23,25)/t14-/m1/s1.
What are the key properties of (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-butyl-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 7412054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).