1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine

C13H23N3OS2 — CID 103346956

IUPAC1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(C2CSC(C)C(C)S2)no1)NC
InChIInChI=1S/C13H23N3OS2/c1-5-10(14-4)6-12-15-13(16-17-12)11-7-18-8(2)9(3)19-11/h8-11,14H,5-7H2,1-4H3
InChIKeyFMPBFZIWMFTMKF-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.91
Rot. Bonds5

About 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine

1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 103346956) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID103346956
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(Cc1nc(C2CSC(C)C(C)S2)no1)NC
InChIInChI=1S/C13H23N3OS2/c1-5-10(14-4)6-12-15-13(16-17-12)11-7-18-8(2)9(3)19-11/h8-11,14H,5-7H2,1-4H3
InChIKeyFMPBFZIWMFTMKF-UHFFFAOYSA-N
XLogP2.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine with MolForge

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Related Compounds

N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80637572
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103344442
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 103344337
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103344549
5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344279
methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 103344566
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103344423
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474
4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 103344291
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethenyl-1,2,4-oxadiazole
CID 103344280
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(2-piperidin-2-ylethyl)-1,2,4-oxadiazole
CID 103344468
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103344504

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 103346956) is 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CCC(Cc1nc(C2CSC(C)C(C)S2)no1)NC.
What is the InChIKey of 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is FMPBFZIWMFTMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-5-10(14-4)6-12-15-13(16-17-12)11-7-18-8(2)9(3)19-11/h8-11,14H,5-7H2,1-4H3.
What are the key properties of 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 301.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 103346956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).