1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone

C17H21N3O2S2 — CID 3296607

IUPAC1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-22-14-8-6-13(7-9-14)16-18-17(24-19-16)23-12-15(21)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3
InChIKeyTZJYBNDUBUZCDC-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.71
Rot. Bonds5

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

1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone (PubChem CID 3296607) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone
PubChem CID3296607
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nsc(SCC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-22-14-8-6-13(7-9-14)16-18-17(24-19-16)23-12-15(21)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3
InChIKeyTZJYBNDUBUZCDC-UHFFFAOYSA-N
XLogP3.71
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone (CID 3296607) is 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone is COc1ccc(-c2nsc(SCC(=O)N3CCCCCC3)n2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone?
The InChIKey is TZJYBNDUBUZCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-22-14-8-6-13(7-9-14)16-18-17(24-19-16)23-12-15(21)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone has a molecular weight of 363.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 3296607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).