2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid

C35H34N2O5S — CID 20780980

IUPAC2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid
SMILESCN(C(=S)Cc1ccc(Oc2ccc(OCC3CCCCN3C(=O)c3ccccc3)cc2)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C35H34N2O5S/c1-36(32-13-6-5-12-31(32)35(39)40)33(43)23-25-14-16-29(17-15-25)42-30-20-18-28(19-21-30)41-24-27-11-7-8-22-37(27)34(38)26-9-3-2-4-10-26/h2-6,9-10,12-21,27H,7-8,11,22-24H2,1H3,(H,39,40)
InChIKeyKMOOBWPXKCOOKH-UHFFFAOYSA-N
MW594.73 g/mol
LogP7.26
Rot. Bonds10

About 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid

2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid (PubChem CID 20780980) has the molecular formula C35H34N2O5S and a molecular weight of 594.73 g/mol. Its IUPAC name is 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid
PubChem CID20780980
Molecular FormulaC35H34N2O5S
Molecular Weight594.73 g/mol
Exact Mass594.22
IUPAC Name2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid
SMILESCN(C(=S)Cc1ccc(Oc2ccc(OCC3CCCCN3C(=O)c3ccccc3)cc2)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C35H34N2O5S/c1-36(32-13-6-5-12-31(32)35(39)40)33(43)23-25-14-16-29(17-15-25)42-30-20-18-28(19-21-30)41-24-27-11-7-8-22-37(27)34(38)26-9-3-2-4-10-26/h2-6,9-10,12-21,27H,7-8,11,22-24H2,1H3,(H,39,40)
InChIKeyKMOOBWPXKCOOKH-UHFFFAOYSA-N
XLogP7.26
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601744
2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
CID 161307667
(2-ethylpiperidin-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 55334521
cyclopentyl-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 50846638
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
4-[[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900710
[4-[[1-(4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846223
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
2-(2-chlorophenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
CID 163339600
4-[[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900623
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid (CID 20780980) is 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid is CN(C(=S)Cc1ccc(Oc2ccc(OCC3CCCCN3C(=O)c3ccccc3)cc2)cc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid?
The InChIKey is KMOOBWPXKCOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5S/c1-36(32-13-6-5-12-31(32)35(39)40)33(43)23-25-14-16-29(17-15-25)42-30-20-18-28(19-21-30)41-24-27-11-7-8-22-37(27)34(38)26-9-3-2-4-10-26/h2-6,9-10,12-21,27H,7-8,11,22-24H2,1H3,(H,39,40).
What are the key properties of 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid?
2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid has a molecular weight of 594.73 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid is sourced from PubChem (CID 20780980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).