sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate

C23H21N2NaO4S — CID 25117752

IUPACsodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
SMILESO=C([O-])c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.[Na+]
InChIInChI=1S/C23H22N2O4S.Na/c26-21(14-29-18-9-2-1-3-10-18)25-12-5-4-11-20(25)22-24-19(15-30-22)16-7-6-8-17(13-16)23(27)28;/h1-3,6-10,13,15,20H,4-5,11-12,14H2,(H,27,28);/q;+1/p-1/t20-;/m1./s1
InChIKeyMOSOFKKSSVFHKG-VEIFNGETSA-M
MW444.49 g/mol
LogP0.31
Rot. Bonds6

About sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate

sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate (PubChem CID 25117752) has the molecular formula C23H21N2NaO4S and a molecular weight of 444.49 g/mol. Its IUPAC name is sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namesodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
PubChem CID25117752
Molecular FormulaC23H21N2NaO4S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Namesodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
SMILESO=C([O-])c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.[Na+]
InChIInChI=1S/C23H22N2O4S.Na/c26-21(14-29-18-9-2-1-3-10-18)25-12-5-4-11-20(25)22-24-19(15-30-22)16-7-6-8-17(13-16)23(27)28;/h1-3,6-10,13,15,20H,4-5,11-12,14H2,(H,27,28);/q;+1/p-1/t20-;/m1./s1
InChIKeyMOSOFKKSSVFHKG-VEIFNGETSA-M
XLogP0.31
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-{[[(2-{4-[(Octylamino)carbonyl]phenyl}-1,3-thiazol-4-yl)methyl](3-phenylpropanoyl)amino]methyl}phenoxy)acetic acid
CID 11342691
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzamide
CID 25117746
3-{4-[(R)-1-(2-phenoxy-acetyl)-piperidin-2-yl]-thiazol-2-yl}-benzoic acid
CID 25117747
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117751
3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25117753
methyl 3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate
CID 25118114
3-[5-methyl-2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 25118115
2-phenoxy-1-[(2R)-2-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 25121269
methyl 6-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylate
CID 25121630
1-[(2R)-2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenoxyethanone
CID 25121981
4-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 25121985

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate (CID 25117752) is sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate is O=C([O-])c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.[Na+].
What is the InChIKey of sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
The InChIKey is MOSOFKKSSVFHKG-VEIFNGETSA-M. The full InChI is InChI=1S/C23H22N2O4S.Na/c26-21(14-29-18-9-2-1-3-10-18)25-12-5-4-11-20(25)22-24-19(15-30-22)16-7-6-8-17(13-16)23(27)28;/h1-3,6-10,13,15,20H,4-5,11-12,14H2,(H,27,28);/q;+1/p-1/t20-;/m1./s1.
What are the key properties of sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate?
sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate has a molecular weight of 444.49 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 25117752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).