5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole

C19H22N4O3S2 — CID 53041558

IUPAC5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
SMILESCCc1nc(-c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c(C)s2)no1
InChIInChI=1S/C19H22N4O3S2/c1-3-18-20-19(21-26-18)16-13-17(14(2)27-16)28(24,25)23-11-9-22(10-12-23)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyZOUHFVIJRFIHOU-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.18
Rot. Bonds5

About 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole

5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 53041558) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
PubChem CID53041558
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
SMILESCCc1nc(-c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c(C)s2)no1
InChIInChI=1S/C19H22N4O3S2/c1-3-18-20-19(21-26-18)16-13-17(14(2)27-16)28(24,25)23-11-9-22(10-12-23)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyZOUHFVIJRFIHOU-UHFFFAOYSA-N
XLogP3.18
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-ethyl-3-[5-methyl-4-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
CID 53041556
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophene-3-sulfonamide
CID 53004910
(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylic acid
CID 92863922
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole
CID 53041516
2-methyl-4-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,3-thiazole
CID 50843856
ethyl 1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxylate
CID 53041550
(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-phenylpiperidine-3-carboxamide
CID 93075495
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822112
5-ethyl-3-[5-methyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]thiophen-2-yl]-1,2,4-oxadiazole
CID 53041587
N-(2,3-dimethylphenyl)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53042052
[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 53007015

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole (CID 53041558) is 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole is CCc1nc(-c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c(C)s2)no1.
What is the InChIKey of 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is ZOUHFVIJRFIHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-3-18-20-19(21-26-18)16-13-17(14(2)27-16)28(24,25)23-11-9-22(10-12-23)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole?
5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 418.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53041558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).