(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one

C16H18FN3OS3 — CID 7528747

IUPAC(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)N1CCCCC1
InChIInChI=1S/C16H18FN3OS3/c1-11(14(21)19-9-3-2-4-10-19)23-15-18-20(16(22)24-15)13-7-5-12(17)6-8-13/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1
InChIKeyNNNIWRIQJFARMM-NSHDSACASA-N
MW383.54 g/mol
LogP4.30
Rot. Bonds4

About (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one

(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 7528747) has the molecular formula C16H18FN3OS3 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID7528747
Molecular FormulaC16H18FN3OS3
Molecular Weight383.54 g/mol
Exact Mass383.06
IUPAC Name(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)N1CCCCC1
InChIInChI=1S/C16H18FN3OS3/c1-11(14(21)19-9-3-2-4-10-19)23-15-18-20(16(22)24-15)13-7-5-12(17)6-8-13/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1
InChIKeyNNNIWRIQJFARMM-NSHDSACASA-N
XLogP4.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9075495
(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7528771
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 8882622
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8882650
(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 9484433
N-[(1R)-1-cyclopropylethyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9075607
1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18076603
[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 5128191
1-(2,5-dimethylthiophen-3-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7629801
N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7536635
(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7914200

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one (CID 7528747) is (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one is C[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is NNNIWRIQJFARMM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18FN3OS3/c1-11(14(21)19-9-3-2-4-10-19)23-15-18-20(16(22)24-15)13-7-5-12(17)6-8-13/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 383.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 7528747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).