1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C15H18N4OS2 — CID 97082734

IUPAC1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C15H18N4OS2/c20-14(10-21-15-18-16-11-22-15)19-8-4-7-13(9-19)17-12-5-2-1-3-6-12/h1-3,5-6,11,13,17H,4,7-10H2/t13-/m0/s1
InChIKeyGBAXIBMRMWTDKV-ZDUSSCGKSA-N
MW334.47 g/mol
LogP2.73
Rot. Bonds5

About 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 97082734) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID97082734
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCC[C@H](Nc2ccccc2)C1
InChIInChI=1S/C15H18N4OS2/c20-14(10-21-15-18-16-11-22-15)19-8-4-7-13(9-19)17-12-5-2-1-3-6-12/h1-3,5-6,11,13,17H,4,7-10H2/t13-/m0/s1
InChIKeyGBAXIBMRMWTDKV-ZDUSSCGKSA-N
XLogP2.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 75384358
N-phenyl-1-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 42041834
1-(3-anilinopiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705047
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 46607587
1-[(2R)-2-ethylmorpholin-4-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 52672736
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 45168246
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
CID 146483126

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 97082734) is 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is O=C(CSc1nncs1)N1CCC[C@H](Nc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is GBAXIBMRMWTDKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4OS2/c20-14(10-21-15-18-16-11-22-15)19-8-4-7-13(9-19)17-12-5-2-1-3-6-12/h1-3,5-6,11,13,17H,4,7-10H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 334.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 97082734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).