2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide

C32H37FN5O5S+ — CID 123764024

IUPAC2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide
SMILESCC(C)C1=NC(c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3cc(O)[nH]c3=O)cc2)=[S+]1
InChIInChI=1S/C32H36FN5O5S/c1-19(2)30-36-31(44-30)20-3-5-24(6-4-20)43-27-16-25(26(33)15-21(27)17-38-18-28(39)35-32(38)41)29(40)34-22-7-11-37(12-8-22)23-9-13-42-14-10-23/h3-6,15-16,18-19,22-23H,7-14,17H2,1-2H3,(H2-,34,35,39,40,41)/p+1
InChIKeyAMZKPHKKPUQDTG-UHFFFAOYSA-O
MW622.74 g/mol
LogP3.86
Rot. Bonds9

About 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide

2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide (PubChem CID 123764024) has the molecular formula C32H37FN5O5S+ and a molecular weight of 622.74 g/mol. Its IUPAC name is 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide
PubChem CID123764024
Molecular FormulaC32H37FN5O5S+
Molecular Weight622.74 g/mol
Exact Mass622.25
IUPAC Name2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide
SMILESCC(C)C1=NC(c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3cc(O)[nH]c3=O)cc2)=[S+]1
InChIInChI=1S/C32H36FN5O5S/c1-19(2)30-36-31(44-30)20-3-5-24(6-4-20)43-27-16-25(26(33)15-21(27)17-38-18-28(39)35-32(38)41)29(40)34-22-7-11-37(12-8-22)23-9-13-42-14-10-23/h3-6,15-16,18-19,22-23H,7-14,17H2,1-2H3,(H2-,34,35,39,40,41)/p+1
InChIKeyAMZKPHKKPUQDTG-UHFFFAOYSA-O
XLogP3.86
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide?
The IUPAC name of 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide (CID 123764024) is 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide.
What is the SMILES notation for 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide is CC(C)C1=NC(c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3cc(O)[nH]c3=O)cc2)=[S+]1.
What is the InChIKey of 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide?
The InChIKey is AMZKPHKKPUQDTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36FN5O5S/c1-19(2)30-36-31(44-30)20-3-5-24(6-4-20)43-27-16-25(26(33)15-21(27)17-38-18-28(39)35-32(38)41)29(40)34-22-7-11-37(12-8-22)23-9-13-42-14-10-23/h3-6,15-16,18-19,22-23H,7-14,17H2,1-2H3,(H2-,34,35,39,40,41)/p+1.
What are the key properties of 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide?
2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide has a molecular weight of 622.74 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(4-propan-2-yl-1,3-thiazet-1-ium-2-yl)phenoxy]benzamide is sourced from PubChem (CID 123764024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).