(1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H23N3O2S — CID 155563650

IUPAC(1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(C3CCOCC3)C2)N1Cc1cscn1
InChIInChI=1S/C16H23N3O2S/c20-16-12-1-2-15(19(16)8-13-10-22-11-17-13)9-18(7-12)14-3-5-21-6-4-14/h10-12,14-15H,1-9H2/t12-,15+/m1/s1
InChIKeyIESGBFRZYSPNFT-DOMZBBRYSA-N
MW321.45 g/mol
LogP1.74
Rot. Bonds3

About (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 155563650) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID155563650
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@@H]2CC[C@@H](CN(C3CCOCC3)C2)N1Cc1cscn1
InChIInChI=1S/C16H23N3O2S/c20-16-12-1-2-15(19(16)8-13-10-22-11-17-13)9-18(7-12)14-3-5-21-6-4-14/h10-12,14-15H,1-9H2/t12-,15+/m1/s1
InChIKeyIESGBFRZYSPNFT-DOMZBBRYSA-N
XLogP1.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 155563650) is (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@@H]2CC[C@@H](CN(C3CCOCC3)C2)N1Cc1cscn1.
What is the InChIKey of (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is IESGBFRZYSPNFT-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-16-12-1-2-15(19(16)8-13-10-22-11-17-13)9-18(7-12)14-3-5-21-6-4-14/h10-12,14-15H,1-9H2/t12-,15+/m1/s1.
What are the key properties of (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 321.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(oxan-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 155563650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).