1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine

C13H21N3OS2 — CID 103344442

IUPAC1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC1SCC(c2noc(CC(N)C3CC3)n2)SC1C
InChIInChI=1S/C13H21N3OS2/c1-7-8(2)19-11(6-18-7)13-15-12(17-16-13)5-10(14)9-3-4-9/h7-11H,3-6,14H2,1-2H3
InChIKeyXKKPSFQRBDTTJT-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.65
Rot. Bonds4

About 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine

1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 103344442) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID103344442
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC1SCC(c2noc(CC(N)C3CC3)n2)SC1C
InChIInChI=1S/C13H21N3OS2/c1-7-8(2)19-11(6-18-7)13-15-12(17-16-13)5-10(14)9-3-4-9/h7-11H,3-6,14H2,1-2H3
InChIKeyXKKPSFQRBDTTJT-UHFFFAOYSA-N
XLogP2.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine with MolForge

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Related Compounds

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-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80637282
1-cyclopropyl-2-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65401397
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
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474
methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 103344566
4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 103344291
5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344561
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(2-piperidin-2-ylethyl)-1,2,4-oxadiazole
CID 103344468
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103344423
5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344279

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 103344442) is 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine is CC1SCC(c2noc(CC(N)C3CC3)n2)SC1C.
What is the InChIKey of 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is XKKPSFQRBDTTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-7-8(2)19-11(6-18-7)13-15-12(17-16-13)5-10(14)9-3-4-9/h7-11H,3-6,14H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 299.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 103344442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).