4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

C16H23N5S — CID 164636663

IUPAC4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESCn1ccnc1CN1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C16H23N5S/c1-19-5-4-17-16(19)10-21-7-13-2-3-15(21)9-20(6-13)8-14-11-22-12-18-14/h4-5,11-13,15H,2-3,6-10H2,1H3/t13-,15+/m1/s1
InChIKeyQNLWTDIIJXXALN-HIFRSBDPSA-N
MW317.46 g/mol
LogP1.97
Rot. Bonds4

About 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (PubChem CID 164636663) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
PubChem CID164636663
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESCn1ccnc1CN1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C16H23N5S/c1-19-5-4-17-16(19)10-21-7-13-2-3-15(21)9-20(6-13)8-14-11-22-12-18-14/h4-5,11-13,15H,2-3,6-10H2,1H3/t13-,15+/m1/s1
InChIKeyQNLWTDIIJXXALN-HIFRSBDPSA-N
XLogP1.97
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (CID 164636663) is 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is Cn1ccnc1CN1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2.
What is the InChIKey of 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The InChIKey is QNLWTDIIJXXALN-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23N5S/c1-19-5-4-17-16(19)10-21-7-13-2-3-15(21)9-20(6-13)8-14-11-22-12-18-14/h4-5,11-13,15H,2-3,6-10H2,1H3/t13-,15+/m1/s1.
What are the key properties of 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole has a molecular weight of 317.46 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 164636663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).