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

C18H24N4O2S2 — CID 2611682

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)s1
InChIInChI=1S/C18H24N4O2S2/c1-12-8-13(2)10-22(9-12)16(23)11-25-18-21-20-17(26-18)19-14-6-4-5-7-15(14)24-3/h4-7,12-13H,8-11H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyDIKLGUBDCSZDJZ-STQMWFEESA-N
MW392.55 g/mol
LogP3.89
Rot. Bonds6

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

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2611682) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2611682
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)s1
InChIInChI=1S/C18H24N4O2S2/c1-12-8-13(2)10-22(9-12)16(23)11-25-18-21-20-17(26-18)19-14-6-4-5-7-15(14)24-3/h4-7,12-13H,8-11H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyDIKLGUBDCSZDJZ-STQMWFEESA-N
XLogP3.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7376785
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-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2611514
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 45355334
1-(2-ethylpiperidin-1-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18073924
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679678
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46679652
N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2611682) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccccc1Nc1nnc(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)s1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DIKLGUBDCSZDJZ-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-12-8-13(2)10-22(9-12)16(23)11-25-18-21-20-17(26-18)19-14-6-4-5-7-15(14)24-3/h4-7,12-13H,8-11H2,1-3H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 392.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2611682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).