N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide

C13H18N4O3S2 — CID 128953261

IUPACN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1noc(-c2cccs2)n1)N1CCCCCC1
InChIInChI=1S/C13H18N4O3S2/c18-22(19,17-7-3-1-2-4-8-17)14-10-12-15-13(20-16-12)11-6-5-9-21-11/h5-6,9,14H,1-4,7-8,10H2
InChIKeyPBJYYHJQADKAAC-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.01
Rot. Bonds5

About N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide

N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide (PubChem CID 128953261) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide
PubChem CID128953261
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC NameN-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1noc(-c2cccs2)n1)N1CCCCCC1
InChIInChI=1S/C13H18N4O3S2/c18-22(19,17-7-3-1-2-4-8-17)14-10-12-15-13(20-16-12)11-6-5-9-21-11/h5-6,9,14H,1-4,7-8,10H2
InChIKeyPBJYYHJQADKAAC-UHFFFAOYSA-N
XLogP2.01
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentane-1-sulfonamide
CID 166332045
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 55448467
3-(4-pyrrolidin-1-ylsulfonylphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
CID 53075191
2-ethyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazole-5-sulfonamide
CID 131931459
4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexane-1-carboxylic acid
CID 60809560
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
CID 131907211
(2S)-1-benzyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 131930539
methyl 4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxylate
CID 47054237
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 70746856
1,1-diphenyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 100682947
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]butanamide
CID 52521080
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-sulfonamide
CID 47240186

Frequently Asked Questions

What is the IUPAC name of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide (CID 128953261) is N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide is O=S(=O)(NCc1noc(-c2cccs2)n1)N1CCCCCC1.
What is the InChIKey of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide?
The InChIKey is PBJYYHJQADKAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S2/c18-22(19,17-7-3-1-2-4-8-17)14-10-12-15-13(20-16-12)11-6-5-9-21-11/h5-6,9,14H,1-4,7-8,10H2.
What are the key properties of N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide?
N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide has a molecular weight of 342.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 128953261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).