N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C17H25ClN4OS — CID 120867051

IUPACN-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(CN3CCSCC3)cc2)n1.Cl
InChIInChI=1S/C17H24N4OS.ClH/c1-13(18-2)11-16-19-17(22-20-16)15-5-3-14(4-6-15)12-21-7-9-23-10-8-21;/h3-6,13,18H,7-12H2,1-2H3;1H
InChIKeyBHQWHGNUAYWFKW-UHFFFAOYSA-N
MW368.93 g/mol
LogP2.86
Rot. Bonds6

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

N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120867051) has the molecular formula C17H25ClN4OS and a molecular weight of 368.93 g/mol. Its IUPAC name is N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120867051
Molecular FormulaC17H25ClN4OS
Molecular Weight368.93 g/mol
Exact Mass368.14
IUPAC NameN-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(CN3CCSCC3)cc2)n1.Cl
InChIInChI=1S/C17H24N4OS.ClH/c1-13(18-2)11-16-19-17(22-20-16)15-5-3-14(4-6-15)12-21-7-9-23-10-8-21;/h3-6,13,18H,7-12H2,1-2H3;1H
InChIKeyBHQWHGNUAYWFKW-UHFFFAOYSA-N
XLogP2.86
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(1-benzylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867235
N-ethyl-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylaniline;hydrochloride
CID 120868223
3-[[4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 120868313
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867444
1-[5-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866988
N-methyl-1-[5-[4-(pyridin-4-ylmethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869151
1-[5-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866966
1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865113
1-[2-chloro-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]imidazolidin-2-one;hydrochloride
CID 120867151
1-[5-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866776
N-methyl-1-[5-(1-methyl-5-phenylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868941

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120867051) is N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2ccc(CN3CCSCC3)cc2)n1.Cl.
What is the InChIKey of N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is BHQWHGNUAYWFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.ClH/c1-13(18-2)11-16-19-17(22-20-16)15-5-3-14(4-6-15)12-21-7-9-23-10-8-21;/h3-6,13,18H,7-12H2,1-2H3;1H.
What are the key properties of N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 368.93 g/mol, XLogP of 2.86, 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-[4-(thiomorpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120867051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).