3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole

C19H22N4O4S2 — CID 53041516

IUPAC3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)sc3C)CC2)cc1
InChIInChI=1S/C19H22N4O4S2/c1-13-18(12-17(28-13)19-20-14(2)27-21-19)29(24,25)23-10-8-22(9-11-23)15-4-6-16(26-3)7-5-15/h4-7,12H,8-11H2,1-3H3
InChIKeyDNLVZRDBIINLND-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.93
Rot. Bonds5

About 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 53041516) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID53041516
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)sc3C)CC2)cc1
InChIInChI=1S/C19H22N4O4S2/c1-13-18(12-17(28-13)19-20-14(2)27-21-19)29(24,25)23-10-8-22(9-11-23)15-4-6-16(26-3)7-5-15/h4-7,12H,8-11H2,1-3H3
InChIKeyDNLVZRDBIINLND-UHFFFAOYSA-N
XLogP2.93
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822112
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole
CID 50835831
5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
CID 53041558
5-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822109
N-(2,4-dimethoxyphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
CID 53007082
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2992112
[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 53028649
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-phenyl-1,2,4-oxadiazole
CID 50842971
1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53042597
1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
CID 46396367
[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93075348
N-(3-chlorophenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53042600

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole (CID 53041516) is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole is COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)sc3C)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is DNLVZRDBIINLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-13-18(12-17(28-13)19-20-14(2)27-21-19)29(24,25)23-10-8-22(9-11-23)15-4-6-16(26-3)7-5-15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole?
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 434.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 53041516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).