3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine

C14H25N3OS2 — CID 79970758

IUPAC3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
SMILESCC(C)C(CCN)CCc1nc(C2CSCCS2)no1
InChIInChI=1S/C14H25N3OS2/c1-10(2)11(5-6-15)3-4-13-16-14(17-18-13)12-9-19-7-8-20-12/h10-12H,3-9,15H2,1-2H3
InChIKeyLTNZTTMWWAEWFF-UHFFFAOYSA-N
MW315.51 g/mol
LogP3.14
Rot. Bonds7

About 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine

3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine (PubChem CID 79970758) has the molecular formula C14H25N3OS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
PubChem CID79970758
Molecular FormulaC14H25N3OS2
Molecular Weight315.51 g/mol
Exact Mass315.14
IUPAC Name3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
SMILESCC(C)C(CCN)CCc1nc(C2CSCCS2)no1
InChIInChI=1S/C14H25N3OS2/c1-10(2)11(5-6-15)3-4-13-16-14(17-18-13)12-9-19-7-8-20-12/h10-12H,3-9,15H2,1-2H3
InChIKeyLTNZTTMWWAEWFF-UHFFFAOYSA-N
XLogP3.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine with MolForge

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Related Compounds

6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 79973347
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386
3-[2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
CID 107924982
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79965608
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
CID 79965995
3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpentan-1-amine
CID 79405630
4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
CID 80655978

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine?
The IUPAC name of 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine (CID 79970758) is 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine?
The canonical SMILES for 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine is CC(C)C(CCN)CCc1nc(C2CSCCS2)no1.
What is the InChIKey of 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine?
The InChIKey is LTNZTTMWWAEWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS2/c1-10(2)11(5-6-15)3-4-13-16-14(17-18-13)12-9-19-7-8-20-12/h10-12H,3-9,15H2,1-2H3.
What are the key properties of 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine?
3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine has a molecular weight of 315.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 79970758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).