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

C18H23N3O2S3 — CID 17422214

IUPAC1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(CSc2nnc(SCC(=O)N3CCCCCC3)s2)cc1
InChIInChI=1S/C18H23N3O2S3/c1-23-15-8-6-14(7-9-15)12-24-17-19-20-18(26-17)25-13-16(22)21-10-4-2-3-5-11-21/h6-9H,2-5,10-13H2,1H3
InChIKeyYUBDTNICVOZDEF-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.33
Rot. Bonds7

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

1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 17422214) has the molecular formula C18H23N3O2S3 and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID17422214
Molecular FormulaC18H23N3O2S3
Molecular Weight409.60 g/mol
Exact Mass409.10
IUPAC Name1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(CSc2nnc(SCC(=O)N3CCCCCC3)s2)cc1
InChIInChI=1S/C18H23N3O2S3/c1-23-15-8-6-14(7-9-15)12-24-17-19-20-18(26-17)25-13-16(22)21-10-4-2-3-5-11-21/h6-9H,2-5,10-13H2,1H3
InChIKeyYUBDTNICVOZDEF-UHFFFAOYSA-N
XLogP4.33
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4859010
N-cycloheptyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7898049
N-cyclopentyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7820236
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 4790984
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55843768
1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 52889510
2-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399832
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7898043

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 17422214) is 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(CSc2nnc(SCC(=O)N3CCCCCC3)s2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is YUBDTNICVOZDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S3/c1-23-15-8-6-14(7-9-15)12-24-17-19-20-18(26-17)25-13-16(22)21-10-4-2-3-5-11-21/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 409.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 17422214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).