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

C15H17N3O2S2 — CID 3296605

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-20-12-6-4-11(5-7-12)14-16-15(22-17-14)21-10-13(19)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3
InChIKeyBVYUYBMTEZOHQS-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.93
Rot. Bonds5

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

2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 3296605) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID3296605
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-20-12-6-4-11(5-7-12)14-16-15(22-17-14)21-10-13(19)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3
InChIKeyBVYUYBMTEZOHQS-UHFFFAOYSA-N
XLogP2.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 5067097
2-[5-(4-Methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 4826240
Ethyl 2-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
CID 7119438
N-[(4-methoxyphenyl)methyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 6457568
2-[4-amino-5-(4-ethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N,N-diethylacetamide
CID 662490
2-[[3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl]thio]acetic acid ethyl ester
CID 3235844
N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42902175
2-((3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-1-(piperidin-1-yl)ethanone
CID 3296606
2-[3-(p-Methoxyphenyl)-1,2,4-thiadiazol-5-ylthio]-1-morpholino-1-ethanone
CID 3296608
N-cyclohexyl-2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5067091
N,N-diethyl-2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170169
1-(Azepan-1-yl)-2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)ethanone
CID 3296607

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 3296605) is 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1ccc(-c2nsc(SCC(=O)N3CCCC3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BVYUYBMTEZOHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-20-12-6-4-11(5-7-12)14-16-15(22-17-14)21-10-13(19)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 335.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3296605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).