[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

C18H21N3O3S3 — CID 5128191

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
SMILESCSc1nn(-c2ccc(C(=O)OCC(=O)N3CCCCCC3)cc2)c(=S)s1
InChIInChI=1S/C18H21N3O3S3/c1-26-17-19-21(18(25)27-17)14-8-6-13(7-9-14)16(23)24-12-15(22)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3
InChIKeyMUXMUMDAETXAEV-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.94
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (PubChem CID 5128191) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
PubChem CID5128191
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
SMILESCSc1nn(-c2ccc(C(=O)OCC(=O)N3CCCCCC3)cc2)c(=S)s1
InChIInChI=1S/C18H21N3O3S3/c1-26-17-19-21(18(25)27-17)14-8-6-13(7-9-14)16(23)24-12-15(22)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3
InChIKeyMUXMUMDAETXAEV-UHFFFAOYSA-N
XLogP3.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2418505
1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9075495
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 18074468
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 3442211
4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2561136
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7528747
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (CID 5128191) is [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is CSc1nn(-c2ccc(C(=O)OCC(=O)N3CCCCCC3)cc2)c(=S)s1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The InChIKey is MUXMUMDAETXAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-26-17-19-21(18(25)27-17)14-8-6-13(7-9-14)16(23)24-12-15(22)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate has a molecular weight of 423.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 5128191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).