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

C20H16ClFN4O2S2 — CID 17225564

IUPAC1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(CSc2ccccc2)s1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C20H16ClFN4O2S2/c21-15-9-13(6-7-16(15)22)26-10-12(8-18(26)27)19(28)23-20-25-24-17(30-20)11-29-14-4-2-1-3-5-14/h1-7,9,12H,8,10-11H2,(H,23,25,28)
InChIKeyLFHOJFOVOATARL-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.61
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 17225564) has the molecular formula C20H16ClFN4O2S2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID17225564
Molecular FormulaC20H16ClFN4O2S2
Molecular Weight462.96 g/mol
Exact Mass462.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(CSc2ccccc2)s1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C20H16ClFN4O2S2/c21-15-9-13(6-7-16(15)22)26-10-12(8-18(26)27)19(28)23-20-25-24-17(30-20)11-29-14-4-2-1-3-5-14/h1-7,9,12H,8,10-11H2,(H,23,25,28)
InChIKeyLFHOJFOVOATARL-UHFFFAOYSA-N
XLogP4.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321835
1-(3,4-dimethylphenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17082460
1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17225567
(3R)-1-(3-chloro-4-fluorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 29099259
1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 17225505
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225572
1-(3-chloro-4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17081014
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080603
(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40932366
1-(3-chloro-4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17225475
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
(3R)-N-(3-chloro-4-fluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350589

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 17225564) is 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(CSc2ccccc2)s1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is LFHOJFOVOATARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S2/c21-15-9-13(6-7-16(15)22)26-10-12(8-18(26)27)19(28)23-20-25-24-17(30-20)11-29-14-4-2-1-3-5-14/h1-7,9,12H,8,10-11H2,(H,23,25,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 17225564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).