3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C26H29F3N5O3S+ — CID 162614349

IUPAC3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(OC2C3COCC2CN(C)C3)cc(-c2ncc[s+]2C)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C26H28F3N5O3S/c1-15(18-9-31-25(32-10-18)26(27,28)29)33-23(35)16-6-17(24-30-4-5-38(24)3)8-21(7-16)37-22-19-11-34(2)12-20(22)14-36-13-19/h4-10,15,19-20,22H,11-14H2,1-3H3/p+1/t15-,19?,20?,22?,38?/m1/s1
InChIKeyIIBFQFYGHPBFAU-GLJDBTGMSA-O
MW548.61 g/mol
LogP4.29
Rot. Bonds6

About 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 162614349) has the molecular formula C26H29F3N5O3S+ and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID162614349
Molecular FormulaC26H29F3N5O3S+
Molecular Weight548.61 g/mol
Exact Mass548.19
IUPAC Name3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(OC2C3COCC2CN(C)C3)cc(-c2ncc[s+]2C)c1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C26H28F3N5O3S/c1-15(18-9-31-25(32-10-18)26(27,28)29)33-23(35)16-6-17(24-30-4-5-38(24)3)8-21(7-16)37-22-19-11-34(2)12-20(22)14-36-13-19/h4-10,15,19-20,22H,11-14H2,1-3H3/p+1/t15-,19?,20?,22?,38?/m1/s1
InChIKeyIIBFQFYGHPBFAU-GLJDBTGMSA-O
XLogP4.29
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 162614349) is 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is C[C@@H](NC(=O)c1cc(OC2C3COCC2CN(C)C3)cc(-c2ncc[s+]2C)c1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is IIBFQFYGHPBFAU-GLJDBTGMSA-O. The full InChI is InChI=1S/C26H28F3N5O3S/c1-15(18-9-31-25(32-10-18)26(27,28)29)33-23(35)16-6-17(24-30-4-5-38(24)3)8-21(7-16)37-22-19-11-34(2)12-20(22)14-36-13-19/h4-10,15,19-20,22H,11-14H2,1-3H3/p+1/t15-,19?,20?,22?,38?/m1/s1.
What are the key properties of 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 548.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)oxy]-5-(1-methyl-1,3-thiazol-1-ium-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 162614349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).