3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid

C20H18N2O3S — CID 169429150

IUPAC3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1c1ccccc1
InChIInChI=1S/C20H18N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h1-9,16-17,19H,10,12H2,(H,22,23)(H,24,25)
InChIKeyXHWAKSLJOVPOLL-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.39
Rot. Bonds5

About 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid

3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 169429150) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID169429150
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1c1ccccc1
InChIInChI=1S/C20H18N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h1-9,16-17,19H,10,12H2,(H,22,23)(H,24,25)
InChIKeyXHWAKSLJOVPOLL-UHFFFAOYSA-N
XLogP3.39
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid (CID 169429150) is 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid is N#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1c1ccccc1.
What is the InChIKey of 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is XHWAKSLJOVPOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c21-11-17-16(14-6-2-1-3-7-14)10-18(23)22-19(17)26-12-13-5-4-8-15(9-13)20(24)25/h1-9,16-17,19H,10,12H2,(H,22,23)(H,24,25).
What are the key properties of 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6-oxo-4-phenylpiperidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).