2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

C17H21N3O3S4 — CID 2663266

IUPAC2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCCSc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
InChIInChI=1S/C17H21N3O3S4/c1-2-24-16-18-19-17(26-16)25-12-15(21)13-6-8-14(9-7-13)27(22,23)20-10-4-3-5-11-20/h6-9H,2-5,10-12H2,1H3
InChIKeyQKUAFIUBJDBDBJ-UHFFFAOYSA-N
MW443.64 g/mol
LogP3.80
Rot. Bonds8

About 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 2663266) has the molecular formula C17H21N3O3S4 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID2663266
Molecular FormulaC17H21N3O3S4
Molecular Weight443.64 g/mol
Exact Mass443.05
IUPAC Name2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCCSc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
InChIInChI=1S/C17H21N3O3S4/c1-2-24-16-18-19-17(26-16)25-12-15(21)13-6-8-14(9-7-13)27(22,23)20-10-4-3-5-11-20/h6-9H,2-5,10-12H2,1H3
InChIKeyQKUAFIUBJDBDBJ-UHFFFAOYSA-N
XLogP3.80
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone with MolForge

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Related Compounds

N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 17308400
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2174228
1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876932
N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 44956758
4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2203626
3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2652076
ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 44956778
1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969543
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 23733304
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 2663266) is 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is CCSc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1.
What is the InChIKey of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is QKUAFIUBJDBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S4/c1-2-24-16-18-19-17(26-16)25-12-15(21)13-6-8-14(9-7-13)27(22,23)20-10-4-3-5-11-20/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 443.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 2663266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).