[2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C17H26N4O2S — CID 155541021

IUPAC[2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cs1
InChIInChI=1S/C17H26N4O2S/c1-18-17-19-15(11-24-17)16(22)21-9-12-2-3-14(21)10-20(8-12)13-4-6-23-7-5-13/h11-14H,2-10H2,1H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyHDLUWFZEBXEFHW-OCCSQVGLSA-N
MW350.49 g/mol
LogP1.90
Rot. Bonds3

About [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

[2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 155541021) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name[2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID155541021
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name[2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cs1
InChIInChI=1S/C17H26N4O2S/c1-18-17-19-15(11-24-17)16(22)21-9-12-2-3-14(21)10-20(8-12)13-4-6-23-7-5-13/h11-14H,2-10H2,1H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyHDLUWFZEBXEFHW-OCCSQVGLSA-N
XLogP1.90
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 155541021) is [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CNc1nc(C(=O)N2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cs1.
What is the InChIKey of [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is HDLUWFZEBXEFHW-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-18-17-19-15(11-24-17)16(22)21-9-12-2-3-14(21)10-20(8-12)13-4-6-23-7-5-13/h11-14H,2-10H2,1H3,(H,18,19)/t12-,14+/m1/s1.
What are the key properties of [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
[2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 350.49 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-1,3-thiazol-4-yl]-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 155541021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).