1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C18H20ClFN4O2S — CID 17225505

IUPAC1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)s1
InChIInChI=1S/C18H20ClFN4O2S/c1-3-10(4-2)17-22-23-18(27-17)21-16(26)11-7-15(25)24(9-11)12-5-6-14(20)13(19)8-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,21,23,26)
InChIKeyOTUJAUNEMHOBKO-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.23
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 17225505) has the molecular formula C18H20ClFN4O2S and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID17225505
Molecular FormulaC18H20ClFN4O2S
Molecular Weight410.90 g/mol
Exact Mass410.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)s1
InChIInChI=1S/C18H20ClFN4O2S/c1-3-10(4-2)17-22-23-18(27-17)21-16(26)11-7-15(25)24(9-11)12-5-6-14(20)13(19)8-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,21,23,26)
InChIKeyOTUJAUNEMHOBKO-UHFFFAOYSA-N
XLogP4.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3-chloro-4-fluorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 29099259
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438236
1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17225564
1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17225567
1-(3-chloro-4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17225475
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7369903
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225572
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082058
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7337440
(3S)-1-cyclopentyl-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438429
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-cyclohexyl-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 4683890

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 17225505) is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is CCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is OTUJAUNEMHOBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2S/c1-3-10(4-2)17-22-23-18(27-17)21-16(26)11-7-15(25)24(9-11)12-5-6-14(20)13(19)8-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,21,23,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 410.90 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 17225505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).