3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C19H26N4O4S — CID 78837529

IUPAC3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1noc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C19H26N4O4S/c1-14(2)16-4-6-17(7-5-16)28(25,26)23-12-10-22(11-13-23)19(24)9-8-18-20-15(3)21-27-18/h4-7,14H,8-13H2,1-3H3
InChIKeyXFGSPZRXEMKWRP-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.97
Rot. Bonds6

About 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 78837529) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID78837529
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1noc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C19H26N4O4S/c1-14(2)16-4-6-17(7-5-16)28(25,26)23-12-10-22(11-13-23)19(24)9-8-18-20-15(3)21-27-18/h4-7,14H,8-13H2,1-3H3
InChIKeyXFGSPZRXEMKWRP-UHFFFAOYSA-N
XLogP1.97
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797
N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 24537452
1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 146052968
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55499668
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150
3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278419
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 78837529) is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1noc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is XFGSPZRXEMKWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-14(2)16-4-6-17(7-5-16)28(25,26)23-12-10-22(11-13-23)19(24)9-8-18-20-15(3)21-27-18/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 406.51 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 78837529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).