3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole

C18H24N6O4S — CID 56578621

IUPAC3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3nnn(OCc4noc(C(C)C)n4)c3c2)C1
InChIInChI=1S/C18H24N6O4S/c1-12(2)18-19-17(21-28-18)11-27-24-16-9-14(6-7-15(16)20-22-24)29(25,26)23-8-4-5-13(3)10-23/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3
InChIKeyRLDPAPOHOMCQOV-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.99
Rot. Bonds6

About 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 56578621) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID56578621
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3nnn(OCc4noc(C(C)C)n4)c3c2)C1
InChIInChI=1S/C18H24N6O4S/c1-12(2)18-19-17(21-28-18)11-27-24-16-9-14(6-7-15(16)20-22-24)29(25,26)23-8-4-5-13(3)10-23/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3
InChIKeyRLDPAPOHOMCQOV-UHFFFAOYSA-N
XLogP1.99
TPSA116.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

N-cyclopropyl-2-[6-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714347
N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714359
4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
CID 42989198
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxybutanamide
CID 24533977
2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
CID 7714314
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
CID 7714335
1-[(4-bromophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788487
N-[(2R)-butan-2-yl]-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714319
2-methyl-6-(3-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759837
1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788491
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 56578621) is 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole is CC1CCCN(S(=O)(=O)c2ccc3nnn(OCc4noc(C(C)C)n4)c3c2)C1.
What is the InChIKey of 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is RLDPAPOHOMCQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-12(2)18-19-17(21-28-18)11-27-24-16-9-14(6-7-15(16)20-22-24)29(25,26)23-8-4-5-13(3)10-23/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3.
What are the key properties of 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 420.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 56578621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).