N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide

C21H19ClN4O2S2 — CID 17203972

IUPACN-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2nnc(C3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1
InChIInChI=1S/C21H19ClN4O2S2/c1-13-2-8-17(9-3-13)29-12-18(27)23-21-25-24-20(30-21)14-10-19(28)26(11-14)16-6-4-15(22)5-7-16/h2-9,14H,10-12H2,1H3,(H,23,25,27)
InChIKeyZPFHFJXJSBKKJL-UHFFFAOYSA-N
MW459.00 g/mol
LogP4.75
Rot. Bonds6

About N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide

N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 17203972) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID17203972
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC NameN-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2nnc(C3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1
InChIInChI=1S/C21H19ClN4O2S2/c1-13-2-8-17(9-3-13)29-12-18(27)23-21-25-24-20(30-21)14-10-19(28)26(11-14)16-6-4-15(22)5-7-16/h2-9,14H,10-12H2,1H3,(H,23,25,27)
InChIKeyZPFHFJXJSBKKJL-UHFFFAOYSA-N
XLogP4.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 17204050
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966180
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 17203658
2,2,2-trichloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203625
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40966508
2-methyl-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 17203585
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 17203317
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17203730

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide (CID 17203972) is N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)Nc2nnc(C3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1.
What is the InChIKey of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is ZPFHFJXJSBKKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c1-13-2-8-17(9-3-13)29-12-18(27)23-21-25-24-20(30-21)14-10-19(28)26(11-14)16-6-4-15(22)5-7-16/h2-9,14H,10-12H2,1H3,(H,23,25,27).
What are the key properties of N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 459.00 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 17203972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).