1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C16H22Cl2N4O3S — CID 120868499

IUPAC1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1.Cl
InChIInChI=1S/C16H21ClN4O3S.ClH/c1-11(18-2)9-15-19-16(24-20-15)13-10-12(5-6-14(13)17)25(22,23)21-7-3-4-8-21;/h5-6,10-11,18H,3-4,7-9H2,1-2H3;1H
InChIKeyWMRBLKBYLSETNY-UHFFFAOYSA-N
MW421.35 g/mol
LogP2.75
Rot. Bonds6

About 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120868499) has the molecular formula C16H22Cl2N4O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120868499
Molecular FormulaC16H22Cl2N4O3S
Molecular Weight421.35 g/mol
Exact Mass420.08
IUPAC Name1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1.Cl
InChIInChI=1S/C16H21ClN4O3S.ClH/c1-11(18-2)9-15-19-16(24-20-15)13-10-12(5-6-14(13)17)25(22,23)21-7-3-4-8-21;/h5-6,10-11,18H,3-4,7-9H2,1-2H3;1H
InChIKeyWMRBLKBYLSETNY-UHFFFAOYSA-N
XLogP2.75
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.75
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
N-tert-butyl-4-chloro-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867178
N-methyl-1-[5-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867502
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-[5-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866812
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863340
N-methyl-1-[5-(4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 137096132
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866559
5-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-ethyl-1,2,4-oxadiazole
CID 50747609
N-(2-methoxyethyl)-4-methyl-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120865690
1-tert-butyl-3-[4-chloro-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]urea
CID 120868342
1-[5-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867655

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120868499) is 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1.Cl.
What is the InChIKey of 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is WMRBLKBYLSETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S.ClH/c1-11(18-2)9-15-19-16(24-20-15)13-10-12(5-6-14(13)17)25(22,23)21-7-3-4-8-21;/h5-6,10-11,18H,3-4,7-9H2,1-2H3;1H.
What are the key properties of 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 421.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120868499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).