N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C18H26N4O3S3 — CID 55735305

IUPACN,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCCSCC3)c(=S)o2)c1
InChIInChI=1S/C18H26N4O3S3/c1-3-21(4-2)28(23,24)16-8-5-7-15(13-16)17-19-22(18(26)25-17)14-20-9-6-11-27-12-10-20/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3
InChIKeyASRGLWRZBIELKZ-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.30
Rot. Bonds7

About N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 55735305) has the molecular formula C18H26N4O3S3 and a molecular weight of 442.63 g/mol. Its IUPAC name is N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID55735305
Molecular FormulaC18H26N4O3S3
Molecular Weight442.63 g/mol
Exact Mass442.12
IUPAC NameN,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCCSCC3)c(=S)o2)c1
InChIInChI=1S/C18H26N4O3S3/c1-3-21(4-2)28(23,24)16-8-5-7-15(13-16)17-19-22(18(26)25-17)14-20-9-6-11-27-12-10-20/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3
InChIKeyASRGLWRZBIELKZ-UHFFFAOYSA-N
XLogP3.30
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.30
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

N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 7911077
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
N,N-diethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 13409705
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 3694929
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 5276683
3-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27079253
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171111
N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24587317
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 55735305) is N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCCSCC3)c(=S)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is ASRGLWRZBIELKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S3/c1-3-21(4-2)28(23,24)16-8-5-7-15(13-16)17-19-22(18(26)25-17)14-20-9-6-11-27-12-10-20/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3.
What are the key properties of N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 442.63 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 55735305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).