N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C19H29ClN4O3S — CID 120867502

IUPACN-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)n1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-13-8-9-16(27(24,25)23-10-6-5-7-15(23)3)12-17(13)19-21-18(22-26-19)11-14(2)20-4;/h8-9,12,14-15,20H,5-7,10-11H2,1-4H3;1H
InChIKeyUKWYNNIGXGEGHJ-UHFFFAOYSA-N
MW428.99 g/mol
LogP3.18
Rot. Bonds6

About N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120867502) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120867502
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC NameN-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)n1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-13-8-9-16(27(24,25)23-10-6-5-7-15(23)3)12-17(13)19-21-18(22-26-19)11-14(2)20-4;/h8-9,12,14-15,20H,5-7,10-11H2,1-4H3;1H
InChIKeyUKWYNNIGXGEGHJ-UHFFFAOYSA-N
XLogP3.18
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[5-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120866066
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CID 120865690
N-[2-(methylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120832996
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
CID 97314683
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 47729092
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320367
N-methyl-1-[5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120865580
N-methyl-1-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]ethanamine
CID 43506697
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120867502) is N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)n1.Cl.
What is the InChIKey of N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is UKWYNNIGXGEGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.ClH/c1-13-8-9-16(27(24,25)23-10-6-5-7-15(23)3)12-17(13)19-21-18(22-26-19)11-14(2)20-4;/h8-9,12,14-15,20H,5-7,10-11H2,1-4H3;1H.
What are the key properties of N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120867502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).