3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole

C17H22N4O3S2 — CID 118385082

IUPAC3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
SMILESCSc1ccc(S(=O)(=O)N2CCN(c3nc(CC4CC4)no3)CC2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-25-14-4-6-15(7-5-14)26(22,23)21-10-8-20(9-11-21)17-18-16(19-24-17)12-13-2-3-13/h4-7,13H,2-3,8-12H2,1H3
InChIKeyJFHHKBBRTVZKLC-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.25
Rot. Bonds6

About 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole

3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole (PubChem CID 118385082) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
PubChem CID118385082
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
SMILESCSc1ccc(S(=O)(=O)N2CCN(c3nc(CC4CC4)no3)CC2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-25-14-4-6-15(7-5-14)26(22,23)21-10-8-20(9-11-21)17-18-16(19-24-17)12-13-2-3-13/h4-7,13H,2-3,8-12H2,1H3
InChIKeyJFHHKBBRTVZKLC-UHFFFAOYSA-N
XLogP2.25
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazol-3-yl]methanol
CID 118384872
3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385233
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
3-cyclohexyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118384865
4-[4-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 146525626
3-tert-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385016
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 42585120
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118384861
3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-pyridin-4-yl-1,2,4-oxadiazole
CID 91907997
ethyl 5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 126664164
1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 7445179

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole (CID 118385082) is 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole is CSc1ccc(S(=O)(=O)N2CCN(c3nc(CC4CC4)no3)CC2)cc1.
What is the InChIKey of 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The InChIKey is JFHHKBBRTVZKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-25-14-4-6-15(7-5-14)26(22,23)21-10-8-20(9-11-21)17-18-16(19-24-17)12-13-2-3-13/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole has a molecular weight of 394.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118385082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).