(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone

C17H26N2O2S — CID 75512798

IUPAC(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
SMILESCc1nc(CC(C)C)c(C(=O)N2CC3CCCC(C2)C3O)s1
InChIInChI=1S/C17H26N2O2S/c1-10(2)7-14-16(22-11(3)18-14)17(21)19-8-12-5-4-6-13(9-19)15(12)20/h10,12-13,15,20H,4-9H2,1-3H3
InChIKeyIGXIKDADYWAXBZ-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.88
Rot. Bonds3

About (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone

(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone (PubChem CID 75512798) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
PubChem CID75512798
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
SMILESCc1nc(CC(C)C)c(C(=O)N2CC3CCCC(C2)C3O)s1
InChIInChI=1S/C17H26N2O2S/c1-10(2)7-14-16(22-11(3)18-14)17(21)19-8-12-5-4-6-13(9-19)15(12)20/h10,12-13,15,20H,4-9H2,1-3H3
InChIKeyIGXIKDADYWAXBZ-UHFFFAOYSA-N
XLogP2.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone (CID 75512798) is (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone is Cc1nc(CC(C)C)c(C(=O)N2CC3CCCC(C2)C3O)s1.
What is the InChIKey of (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is IGXIKDADYWAXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-10(2)7-14-16(22-11(3)18-14)17(21)19-8-12-5-4-6-13(9-19)15(12)20/h10,12-13,15,20H,4-9H2,1-3H3.
What are the key properties of (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone?
(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 322.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 75512798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).