2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C17H22N4O2S2 — CID 7376785

IUPAC2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@H](C)C2)s1
InChIInChI=1S/C17H22N4O2S2/c1-12-6-5-9-21(10-12)15(22)11-24-17-20-19-16(25-17)18-13-7-3-4-8-14(13)23-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyYNJMMQLYKSJZQQ-LBPRGKRZSA-N
MW378.52 g/mol
LogP3.64
Rot. Bonds6

About 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 7376785) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID7376785
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@H](C)C2)s1
InChIInChI=1S/C17H22N4O2S2/c1-12-6-5-9-21(10-12)15(22)11-24-17-20-19-16(25-17)18-13-7-3-4-8-14(13)23-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyYNJMMQLYKSJZQQ-LBPRGKRZSA-N
XLogP3.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2611682
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 45355334
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2611514
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
1-(2-ethylpiperidin-1-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18073924
N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11900518
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3322194
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679678

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 7376785) is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is COc1ccccc1Nc1nnc(SCC(=O)N2CCC[C@H](C)C2)s1.
What is the InChIKey of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is YNJMMQLYKSJZQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-12-6-5-9-21(10-12)15(22)11-24-17-20-19-16(25-17)18-13-7-3-4-8-14(13)23-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7376785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).