1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C18H27ClN4O4S — CID 120866304

IUPAC1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n1.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-13(19-2)12-17-20-18(26-21-17)14-8-10-22(11-9-14)27(23,24)16-6-4-15(25-3)5-7-16;/h4-7,13-14,19H,8-12H2,1-3H3;1H
InChIKeyPVKFJUCITPGQNR-UHFFFAOYSA-N
MW430.96 g/mol
LogP2.22
Rot. Bonds7

About 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120866304) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120866304
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC Name1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n1.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-13(19-2)12-17-20-18(26-21-17)14-8-10-22(11-9-14)27(23,24)16-6-4-15(25-3)5-7-16;/h4-7,13-14,19H,8-12H2,1-3H3;1H
InChIKeyPVKFJUCITPGQNR-UHFFFAOYSA-N
XLogP2.22
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868560
1-[5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120864866
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
1-[5-(1-ethylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115077206
1-[5-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866988
N-methyl-1-[5-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866812
1-[4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 120869328
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868499
N-methyl-1-[5-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120866066
[4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120865692

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120866304) is 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n1.Cl.
What is the InChIKey of 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is PVKFJUCITPGQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S.ClH/c1-13(19-2)12-17-20-18(26-21-17)14-8-10-22(11-9-14)27(23,24)16-6-4-15(25-3)5-7-16;/h4-7,13-14,19H,8-12H2,1-3H3;1H.
What are the key properties of 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120866304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).