3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C18H26ClN3O4S — CID 119992578

IUPAC3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCC(OCCCN)CC3)cc2)co1.Cl
InChIInChI=1S/C18H25N3O4S.ClH/c1-14-20-18(13-25-14)15-3-5-17(6-4-15)26(22,23)21-10-7-16(8-11-21)24-12-2-9-19;/h3-6,13,16H,2,7-12,19H2,1H3;1H
InChIKeyROWRATXOYYREDV-UHFFFAOYSA-N
MW415.94 g/mol
LogP2.59
Rot. Bonds7

About 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992578) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992578
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCC(OCCCN)CC3)cc2)co1.Cl
InChIInChI=1S/C18H25N3O4S.ClH/c1-14-20-18(13-25-14)15-3-5-17(6-4-15)26(22,23)21-10-7-16(8-11-21)24-12-2-9-19;/h3-6,13,16H,2,7-12,19H2,1H3;1H
InChIKeyROWRATXOYYREDV-UHFFFAOYSA-N
XLogP2.59
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992578) is 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cc1nc(-c2ccc(S(=O)(=O)N3CCC(OCCCN)CC3)cc2)co1.Cl.
What is the InChIKey of 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is ROWRATXOYYREDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S.ClH/c1-14-20-18(13-25-14)15-3-5-17(6-4-15)26(22,23)21-10-7-16(8-11-21)24-12-2-9-19;/h3-6,13,16H,2,7-12,19H2,1H3;1H.
What are the key properties of 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 415.94 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).