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

C17H22N4O2S2 — CID 2611514

IUPAC2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC[C@H]2C)s1
InChIInChI=1S/C17H22N4O2S2/c1-12-7-5-6-10-21(12)15(22)11-24-17-20-19-16(25-17)18-13-8-3-4-9-14(13)23-2/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyNTKPSEIBPPIQBM-GFCCVEGCSA-N
MW378.52 g/mol
LogP3.78
Rot. Bonds6

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

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 2611514) 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-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID2611514
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC[C@H]2C)s1
InChIInChI=1S/C17H22N4O2S2/c1-12-7-5-6-10-21(12)15(22)11-24-17-20-19-16(25-17)18-13-8-3-4-9-14(13)23-2/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyNTKPSEIBPPIQBM-GFCCVEGCSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18073924
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2096654
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4555242
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2617372
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7376785
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2611682
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
1-(2-methylpiperidin-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17390978
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-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 45355334

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 2611514) is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is COc1ccccc1Nc1nnc(SCC(=O)N2CCCC[C@H]2C)s1.
What is the InChIKey of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is NTKPSEIBPPIQBM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-12-7-5-6-10-21(12)15(22)11-24-17-20-19-16(25-17)18-13-8-3-4-9-14(13)23-2/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 3.78, 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-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2611514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).