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

C18H25N5S — CID 72867838

IUPAC4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
SMILESCCc1nc(C)sc1CN1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H25N5S/c1-3-16-17(24-13(2)21-16)12-22-9-14-5-6-15(22)11-23(10-14)18-19-7-4-8-20-18/h4,7-8,14-15H,3,5-6,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyVKOWPUVWYRAETJ-HUUCEWRRSA-N
MW343.50 g/mol
LogP2.90
Rot. Bonds4

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

4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole (PubChem CID 72867838) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
PubChem CID72867838
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
SMILESCCc1nc(C)sc1CN1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H25N5S/c1-3-16-17(24-13(2)21-16)12-22-9-14-5-6-15(22)11-23(10-14)18-19-7-4-8-20-18/h4,7-8,14-15H,3,5-6,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyVKOWPUVWYRAETJ-HUUCEWRRSA-N
XLogP2.90
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole (CID 72867838) is 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole is CCc1nc(C)sc1CN1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
The InChIKey is VKOWPUVWYRAETJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N5S/c1-3-16-17(24-13(2)21-16)12-22-9-14-5-6-15(22)11-23(10-14)18-19-7-4-8-20-18/h4,7-8,14-15H,3,5-6,9-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole has a molecular weight of 343.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 72867838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).