5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole

C19H21N3O3S2 — CID 50822010

IUPAC5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H21N3O3S2/c1-14-17(27(23,24)22-11-7-2-3-8-12-22)13-16(26-14)19-20-18(21-25-19)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyQMCUSBUYSONEND-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.34
Rot. Bonds4

About 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole

5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 50822010) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID50822010
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H21N3O3S2/c1-14-17(27(23,24)22-11-7-2-3-8-12-22)13-16(26-14)19-20-18(21-25-19)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyQMCUSBUYSONEND-UHFFFAOYSA-N
XLogP4.34
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822109
5-[5-methyl-4-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822086
5-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50821719
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822112
N-cyclohexyl-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821802
N-benzyl-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821805
ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate
CID 94090908
5-(3-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075263
2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-2-ylmethyl)thiophene-3-sulfonamide
CID 50822038
N-(4-ethoxyphenyl)-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821938
N-[(4-fluorophenyl)methyl]-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821963
N-(4-fluoro-2-methylphenyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821747

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole (CID 50822010) is 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole is Cc1sc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is QMCUSBUYSONEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-14-17(27(23,24)22-11-7-2-3-8-12-22)13-16(26-14)19-20-18(21-25-19)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3.
What are the key properties of 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole?
5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 403.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 50822010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).