3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

C16H31N3OS — CID 65136985

IUPAC3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(CSCC(C)C)no1)C(C)(C)C
InChIInChI=1S/C16H31N3OS/c1-7-8-17-13(16(4,5)6)9-15-18-14(19-20-15)11-21-10-12(2)3/h12-13,17H,7-11H2,1-6H3
InChIKeyCRHZCDLMLGAHAS-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.92
Rot. Bonds9

About 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 65136985) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID65136985
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(CSCC(C)C)no1)C(C)(C)C
InChIInChI=1S/C16H31N3OS/c1-7-8-17-13(16(4,5)6)9-15-18-14(19-20-15)11-21-10-12(2)3/h12-13,17H,7-11H2,1-6H3
InChIKeyCRHZCDLMLGAHAS-UHFFFAOYSA-N
XLogP3.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-propyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350459
3,3-dimethyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-propylbutan-2-amine
CID 63347721
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 65137887
N-ethyl-3,3-dimethyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 55201851
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997
1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethyl-N-propylbutan-2-amine
CID 79604811
N-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65137895
5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 65137998
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 63352426
1-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 63892002
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 65129726

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 65136985) is 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(Cc1nc(CSCC(C)C)no1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is CRHZCDLMLGAHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-7-8-17-13(16(4,5)6)9-15-18-14(19-20-15)11-21-10-12(2)3/h12-13,17H,7-11H2,1-6H3.
What are the key properties of 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 313.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 65136985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).