1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C17H19Cl2N3OS — CID 120866006

IUPAC1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CSc2cccc3cccc(Cl)c23)n1.Cl
InChIInChI=1S/C17H18ClN3OS.ClH/c1-11(19-2)9-15-20-16(22-21-15)10-23-14-8-4-6-12-5-3-7-13(18)17(12)14;/h3-8,11,19H,9-10H2,1-2H3;1H
InChIKeyAGNSZKOZNBGQHN-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.74
Rot. Bonds6

About 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120866006) has the molecular formula C17H19Cl2N3OS and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120866006
Molecular FormulaC17H19Cl2N3OS
Molecular Weight384.33 g/mol
Exact Mass383.06
IUPAC Name1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CSc2cccc3cccc(Cl)c23)n1.Cl
InChIInChI=1S/C17H18ClN3OS.ClH/c1-11(19-2)9-15-20-16(22-21-15)10-23-14-8-4-6-12-5-3-7-13(18)17(12)14;/h3-8,11,19H,9-10H2,1-2H3;1H
InChIKeyAGNSZKOZNBGQHN-UHFFFAOYSA-N
XLogP4.74
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120866006) is 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(CSc2cccc3cccc(Cl)c23)n1.Cl.
What is the InChIKey of 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is AGNSZKOZNBGQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS.ClH/c1-11(19-2)9-15-20-16(22-21-15)10-23-14-8-4-6-12-5-3-7-13(18)17(12)14;/h3-8,11,19H,9-10H2,1-2H3;1H.
What are the key properties of 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 384.33 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(8-chloronaphthalen-1-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120866006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).