2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C19H31N4O2S+ — CID 9114070

IUPAC2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nnc(C[NH+]3CCCC3)o2)C1
InChIInChI=1S/C19H30N4O2S/c1-18(2)8-14-9-19(3,12-18)13-23(14)16(24)11-26-17-21-20-15(25-17)10-22-6-4-5-7-22/h14H,4-13H2,1-3H3/p+1/t14-,19-/m1/s1
InChIKeyXSNNNHRUXIDSCG-AUUYWEPGSA-O
MW379.55 g/mol
LogP1.77
Rot. Bonds5

About 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 9114070) has the molecular formula C19H31N4O2S+ and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID9114070
Molecular FormulaC19H31N4O2S+
Molecular Weight379.55 g/mol
Exact Mass379.22
IUPAC Name2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nnc(C[NH+]3CCCC3)o2)C1
InChIInChI=1S/C19H30N4O2S/c1-18(2)8-14-9-19(3,12-18)13-23(14)16(24)11-26-17-21-20-15(25-17)10-22-6-4-5-7-22/h14H,4-13H2,1-3H3/p+1/t14-,19-/m1/s1
InChIKeyXSNNNHRUXIDSCG-AUUYWEPGSA-O
XLogP1.77
TPSA63.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 9114070) is 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CSc2nnc(C[NH+]3CCCC3)o2)C1.
What is the InChIKey of 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is XSNNNHRUXIDSCG-AUUYWEPGSA-O. The full InChI is InChI=1S/C19H30N4O2S/c1-18(2)8-14-9-19(3,12-18)13-23(14)16(24)11-26-17-21-20-15(25-17)10-22-6-4-5-7-22/h14H,4-13H2,1-3H3/p+1/t14-,19-/m1/s1.
What are the key properties of 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 379.55 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 9114070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).