3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate

C14H27N3O4S — CID 163635009

IUPAC3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate
SMILESCC(C)C1=NC(N2CCC(CCCOS(C)(=O)=O)CC2)ON1
InChIInChI=1S/C14H27N3O4S/c1-11(2)13-15-14(21-16-13)17-8-6-12(7-9-17)5-4-10-20-22(3,18)19/h11-12,14H,4-10H2,1-3H3,(H,15,16)
InChIKeyHZIGSCMTRZMOJW-UHFFFAOYSA-N
MW333.45 g/mol
LogP1.33
Rot. Bonds7

About 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate

3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate (PubChem CID 163635009) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate
PubChem CID163635009
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate
SMILESCC(C)C1=NC(N2CCC(CCCOS(C)(=O)=O)CC2)ON1
InChIInChI=1S/C14H27N3O4S/c1-11(2)13-15-14(21-16-13)17-8-6-12(7-9-17)5-4-10-20-22(3,18)19/h11-12,14H,4-10H2,1-3H3,(H,15,16)
InChIKeyHZIGSCMTRZMOJW-UHFFFAOYSA-N
XLogP1.33
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate with MolForge

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Related Compounds

3-[1-[(1-Amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl methanesulfinate
CID 91160784
[(3R)-3-[1-[(Z)-1-aminopropylidenecarbamoyl]piperidin-4-yl]butyl] methanesulfinate;hydrate
CID 144051479
[(3R)-3-[1-[(Z)-1-aminopropylidenecarbamoyl]piperidin-4-yl]butyl] methanesulfinate
CID 144051480
[(3R)-3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butyl] methanesulfinate
CID 144263841

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate?
The IUPAC name of 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate (CID 163635009) is 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate?
The canonical SMILES for 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate is CC(C)C1=NC(N2CCC(CCCOS(C)(=O)=O)CC2)ON1.
What is the InChIKey of 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate?
The InChIKey is HZIGSCMTRZMOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-11(2)13-15-14(21-16-13)17-8-6-12(7-9-17)5-4-10-20-22(3,18)19/h11-12,14H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate?
3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate has a molecular weight of 333.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-propan-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propyl methanesulfonate is sourced from PubChem (CID 163635009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).