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

C15H19N3OS2 — CID 103344423

IUPACN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC1SCC(c2noc(CNc3ccccc3)n2)SC1C
InChIInChI=1S/C15H19N3OS2/c1-10-11(2)21-13(9-20-10)15-17-14(19-18-15)8-16-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3
InChIKeyNOVPWCRMTSRZPQ-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.98
Rot. Bonds4

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

N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 103344423) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID103344423
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC NameN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC1SCC(c2noc(CNc3ccccc3)n2)SC1C
InChIInChI=1S/C15H19N3OS2/c1-10-11(2)21-13(9-20-10)15-17-14(19-18-15)8-16-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3
InChIKeyNOVPWCRMTSRZPQ-UHFFFAOYSA-N
XLogP3.98
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 103344566
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103346956
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103344442
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
N-[[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65401412
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103344373

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 103344423) is N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CC1SCC(c2noc(CNc3ccccc3)n2)SC1C.
What is the InChIKey of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is NOVPWCRMTSRZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-10-11(2)21-13(9-20-10)15-17-14(19-18-15)8-16-12-6-4-3-5-7-12/h3-7,10-11,13,16H,8-9H2,1-2H3.
What are the key properties of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 321.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 103344423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).