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

C13H23N3OS2 — CID 115389077

IUPACN,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(Cc1nc(C2SCCSC2C)no1)C(C)C
InChIInChI=1S/C13H23N3OS2/c1-8(2)10(14-4)7-11-15-13(16-17-11)12-9(3)18-5-6-19-12/h8-10,12,14H,5-7H2,1-4H3
InChIKeyJQKVQKSPGVTXBX-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.77
Rot. Bonds5

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

N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 115389077) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID115389077
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC NameN,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(Cc1nc(C2SCCSC2C)no1)C(C)C
InChIInChI=1S/C13H23N3OS2/c1-8(2)10(14-4)7-11-15-13(16-17-11)12-9(3)18-5-6-19-12/h8-10,12,14H,5-7H2,1-4H3
InChIKeyJQKVQKSPGVTXBX-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094
N-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 115385146
N-ethyl-4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389060
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
N,N-dimethyl-5-[3-methyl-2-(methylamino)butyl]-1,2,4-oxadiazol-3-amine
CID 116799824
3-ethyl-5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115385181
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483591
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115385015
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401
[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385189

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 115389077) is N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CNC(Cc1nc(C2SCCSC2C)no1)C(C)C.
What is the InChIKey of N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is JQKVQKSPGVTXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-8(2)10(14-4)7-11-15-13(16-17-11)12-9(3)18-5-6-19-12/h8-10,12,14H,5-7H2,1-4H3.
What are the key properties of N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 301.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 115389077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).