4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine

C11H17N3O3S2 — CID 103364621

IUPAC4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NC1CC2CCC1O2
InChIInChI=1S/C11H17N3O3S2/c1-2-19(15,16)9-10(12)14-18-11(9)13-7-5-6-3-4-8(7)17-6/h6-8,13H,2-5H2,1H3,(H2,12,14)
InChIKeyYVKOCEBNFGAKMX-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.25
Rot. Bonds4

About 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine (PubChem CID 103364621) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine
PubChem CID103364621
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NC1CC2CCC1O2
InChIInChI=1S/C11H17N3O3S2/c1-2-19(15,16)9-10(12)14-18-11(9)13-7-5-6-3-4-8(7)17-6/h6-8,13H,2-5H2,1H3,(H2,12,14)
InChIKeyYVKOCEBNFGAKMX-UHFFFAOYSA-N
XLogP1.25
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine (CID 103364621) is 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NC1CC2CCC1O2.
What is the InChIKey of 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine?
The InChIKey is YVKOCEBNFGAKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-2-19(15,16)9-10(12)14-18-11(9)13-7-5-6-3-4-8(7)17-6/h6-8,13H,2-5H2,1H3,(H2,12,14).
What are the key properties of 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine has a molecular weight of 303.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).