5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole

C12H19N3O2S2 — CID 129269503

IUPAC5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole
SMILESCCN1CC2CCC(C1)N2S(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C12H19N3O2S2/c1-3-14-7-10-4-5-11(8-14)15(10)19(16,17)12-6-13-9(2)18-12/h6,10-11H,3-5,7-8H2,1-2H3
InChIKeyCPLGTADVHHRCCW-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.31
Rot. Bonds3

About 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole

5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole (PubChem CID 129269503) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole
PubChem CID129269503
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole
SMILESCCN1CC2CCC(C1)N2S(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C12H19N3O2S2/c1-3-14-7-10-4-5-11(8-14)15(10)19(16,17)12-6-13-9(2)18-12/h6,10-11H,3-5,7-8H2,1-2H3
InChIKeyCPLGTADVHHRCCW-UHFFFAOYSA-N
XLogP1.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole (CID 129269503) is 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole is CCN1CC2CCC(C1)N2S(=O)(=O)c1cnc(C)s1.
What is the InChIKey of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole?
The InChIKey is CPLGTADVHHRCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-3-14-7-10-4-5-11(8-14)15(10)19(16,17)12-6-13-9(2)18-12/h6,10-11H,3-5,7-8H2,1-2H3.
What are the key properties of 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole?
5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole has a molecular weight of 301.44 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)sulfonyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 129269503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).