1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C18H23N3OS3 — CID 7608557

IUPAC1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nn(-c2ccccc2C)c(=S)s1
InChIInChI=1S/C18H23N3OS3/c1-3-14-9-6-7-11-20(14)16(22)12-24-17-19-21(18(23)25-17)15-10-5-4-8-13(15)2/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyGTLJORDYJDHSBO-AWEZNQCLSA-N
MW393.60 g/mol
LogP4.85
Rot. Bonds5

About 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7608557) has the molecular formula C18H23N3OS3 and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7608557
Molecular FormulaC18H23N3OS3
Molecular Weight393.60 g/mol
Exact Mass393.10
IUPAC Name1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nn(-c2ccccc2C)c(=S)s1
InChIInChI=1S/C18H23N3OS3/c1-3-14-9-6-7-11-20(14)16(22)12-24-17-19-21(18(23)25-17)15-10-5-4-8-13(15)2/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyGTLJORDYJDHSBO-AWEZNQCLSA-N
XLogP4.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.85
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

(2R)-1-[2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 8580975
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7608877
N-[(1S,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608070
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
N-[(2R)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7607875
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608087
1-[(2S)-2-ethylpiperidin-1-yl]-2-(3-methylquinolin-2-yl)sulfanylethanone
CID 860340
1-[(2R)-2-ethylpiperidin-1-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9221290
(2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 9075477
1-(2-ethylpiperidin-1-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18073924
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 18894939

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7608557) is 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC[C@H]1CCCCN1C(=O)CSc1nn(-c2ccccc2C)c(=S)s1.
What is the InChIKey of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is GTLJORDYJDHSBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3OS3/c1-3-14-9-6-7-11-20(14)16(22)12-24-17-19-21(18(23)25-17)15-10-5-4-8-13(15)2/h4-5,8,10,14H,3,6-7,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 393.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7608557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).