3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole

C19H25N7O3S — CID 50831716

IUPAC3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2cn(Cc3noc(-c4n[nH]c5c4CCCC5)n3)cn2)CC1
InChIInChI=1S/C19H25N7O3S/c1-13-6-8-26(9-7-13)30(27,28)17-11-25(12-20-17)10-16-21-19(29-24-16)18-14-4-2-3-5-15(14)22-23-18/h11-13H,2-10H2,1H3,(H,22,23)
InChIKeyUTJYEGYMZMMEHB-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.00
Rot. Bonds5

About 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole

3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole (PubChem CID 50831716) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole
PubChem CID50831716
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2cn(Cc3noc(-c4n[nH]c5c4CCCC5)n3)cn2)CC1
InChIInChI=1S/C19H25N7O3S/c1-13-6-8-26(9-7-13)30(27,28)17-11-25(12-20-17)10-16-21-19(29-24-16)18-14-4-2-3-5-15(14)22-23-18/h11-13H,2-10H2,1H3,(H,22,23)
InChIKeyUTJYEGYMZMMEHB-UHFFFAOYSA-N
XLogP2.00
TPSA122.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole (CID 50831716) is 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole is CC1CCN(S(=O)(=O)c2cn(Cc3noc(-c4n[nH]c5c4CCCC5)n3)cn2)CC1.
What is the InChIKey of 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is UTJYEGYMZMMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-13-6-8-26(9-7-13)30(27,28)17-11-25(12-20-17)10-16-21-19(29-24-16)18-14-4-2-3-5-15(14)22-23-18/h11-13H,2-10H2,1H3,(H,22,23).
What are the key properties of 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole?
3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 431.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 50831716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).