2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C15H17N3OS2 — CID 3242714

IUPAC2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1
InChIInChI=1S/C15H17N3OS2/c1-11-5-4-6-12(9-11)14-16-15(21-17-14)20-10-13(19)18-7-2-3-8-18/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyYVWZGIANQWPPMI-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.23
Rot. Bonds4

About 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 3242714) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID3242714
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1
InChIInChI=1S/C15H17N3OS2/c1-11-5-4-6-12(9-11)14-16-15(21-17-14)20-10-13(19)18-7-2-3-8-18/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyYVWZGIANQWPPMI-UHFFFAOYSA-N
XLogP3.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamido)acetate
CID 5183345
1-Morpholin-4-yl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
CID 7119247
N-((tetrahydrofuran-2-yl)methyl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 4571574
2-(4-Butyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 3180953
Ethyl 4-(2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetyl)piperazine-1-carboxylate
CID 3239257
N-(4-fluorobenzyl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119350
2-[[3-(m-Tolyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1-piperidyl)ethanone
CID 4141813
2-[[3-(2-Chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4148862
N-phenethyl-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 4571575
N-cyclohexyl-2-((3-(o-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 6624174
2-((3-(p-Tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 6624208
1-(Piperidin-1-yl)-2-((3-(o-tolyl)-1,2,4-thiadiazol-5-yl)thio)ethanone
CID 7119372

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 3242714) is 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1cccc(-c2nsc(SCC(=O)N3CCCC3)n2)c1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YVWZGIANQWPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-11-5-4-6-12(9-11)14-16-15(21-17-14)20-10-13(19)18-7-2-3-8-18/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 319.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3242714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).