3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole

C16H21N3OS — CID 65138324

IUPAC3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C2NCCc3ccccc32)n1
InChIInChI=1S/C16H21N3OS/c1-11(2)9-21-10-14-18-16(20-19-14)15-13-6-4-3-5-12(13)7-8-17-15/h3-6,11,15,17H,7-10H2,1-2H3
InChIKeyLPPHJWXQGWRDFA-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.19
Rot. Bonds5

About 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole

3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole (PubChem CID 65138324) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
PubChem CID65138324
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C2NCCc3ccccc32)n1
InChIInChI=1S/C16H21N3OS/c1-11(2)9-21-10-14-18-16(20-19-14)15-13-6-4-3-5-12(13)7-8-17-15/h3-6,11,15,17H,7-10H2,1-2H3
InChIKeyLPPHJWXQGWRDFA-UHFFFAOYSA-N
XLogP3.19
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899238
3-(2,2-dimethylcyclopropyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
CID 107925045
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
CID 65137679
3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 65138278
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
3-pyrrolidin-1-yl-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
CID 116807015
N-methyl-4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65137412
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65136880
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 65137037
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137805
5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 78850842
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899235

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole (CID 65138324) is 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole is CC(C)CSCc1noc(C2NCCc3ccccc32)n1.
What is the InChIKey of 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
The InChIKey is LPPHJWXQGWRDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)9-21-10-14-18-16(20-19-14)15-13-6-4-3-5-12(13)7-8-17-15/h3-6,11,15,17H,7-10H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole?
3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 65138324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).