3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid

C13H18F3N3O5S2 — CID 155865664

IUPAC3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC2CN(Cc3nccs3)CC(C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3S2.C2HF3O2/c1-19(15,16)14-6-9-4-13(5-10(7-14)17-9)8-11-12-2-3-18-11;3-2(4,5)1(6)7/h2-3,9-10H,4-8H2,1H3;(H,6,7)
InChIKeyVLNSKDWYKNUCEH-UHFFFAOYSA-N
MW417.43 g/mol
LogP0.62
Rot. Bonds3

About 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid

3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155865664) has the molecular formula C13H18F3N3O5S2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
PubChem CID155865664
Molecular FormulaC13H18F3N3O5S2
Molecular Weight417.43 g/mol
Exact Mass417.06
IUPAC Name3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC2CN(Cc3nccs3)CC(C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3S2.C2HF3O2/c1-19(15,16)14-6-9-4-13(5-10(7-14)17-9)8-11-12-2-3-18-11;3-2(4,5)1(6)7/h2-3,9-10H,4-8H2,1H3;(H,6,7)
InChIKeyVLNSKDWYKNUCEH-UHFFFAOYSA-N
XLogP0.62
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid (CID 155865664) is 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC2CN(Cc3nccs3)CC(C1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is VLNSKDWYKNUCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2.C2HF3O2/c1-19(15,16)14-6-9-4-13(5-10(7-14)17-9)8-11-12-2-3-18-11;3-2(4,5)1(6)7/h2-3,9-10H,4-8H2,1H3;(H,6,7).
What are the key properties of 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid?
3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).