4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine

C12H21N3OS — CID 83201558

IUPAC4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(CC(C)(C)C)no1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)5-10-14-11(16-15-10)8-6-17-7-9(8)13-4/h8-9,13H,5-7H2,1-4H3
InChIKeyHQUDGWVHABTADA-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.08
Rot. Bonds3

About 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine

4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (PubChem CID 83201558) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
PubChem CID83201558
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(CC(C)(C)C)no1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)5-10-14-11(16-15-10)8-6-17-7-9(8)13-4/h8-9,13H,5-7H2,1-4H3
InChIKeyHQUDGWVHABTADA-UHFFFAOYSA-N
XLogP2.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(3-propyl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 83201061
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 63892415
4-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83200736
N-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200492
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methylthiolan-3-amine
CID 83201312
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83192305
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394
4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83192311
N-methyl-4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 116809129
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylthiolan-3-amine
CID 83201243
N-methyl-4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201490
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylcyclohexan-1-amine
CID 63892003

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The IUPAC name of 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (CID 83201558) is 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.
What is the SMILES notation for 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The canonical SMILES for 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is CNC1CSCC1c1nc(CC(C)(C)C)no1.
What is the InChIKey of 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The InChIKey is HQUDGWVHABTADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-12(2,3)5-10-14-11(16-15-10)8-6-17-7-9(8)13-4/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine has a molecular weight of 255.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is sourced from PubChem (CID 83201558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).