1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H21FN4OS2 — CID 8674109

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C17H21FN4OS2/c1-11-5-3-6-12(2)22(11)15(23)10-24-17-21-20-16(25-17)19-14-8-4-7-13(18)9-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
InChIKeySXUGKMGKGRRQAT-VXGBXAGGSA-N
MW380.51 g/mol
LogP4.30
Rot. Bonds5

About 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 8674109) has the molecular formula C17H21FN4OS2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID8674109
Molecular FormulaC17H21FN4OS2
Molecular Weight380.51 g/mol
Exact Mass380.11
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C17H21FN4OS2/c1-11-5-3-6-12(2)22(11)15(23)10-24-17-21-20-16(25-17)19-14-8-4-7-13(18)9-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
InChIKeySXUGKMGKGRRQAT-VXGBXAGGSA-N
XLogP4.30
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3987138
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084
1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674048
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11930798
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8633000
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43028975
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
N-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 7410008
N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4555242

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 8674109) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Nc2cccc(F)c2)s1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is SXUGKMGKGRRQAT-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21FN4OS2/c1-11-5-3-6-12(2)22(11)15(23)10-24-17-21-20-16(25-17)19-14-8-4-7-13(18)9-14/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 380.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 8674109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).