3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid

C21H26N2O3S — CID 169429170

IUPAC3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#CC1C(CC2CCCCC2)CC(=O)NC1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C21H26N2O3S/c22-12-18-17(9-14-5-2-1-3-6-14)11-19(24)23-20(18)27-13-15-7-4-8-16(10-15)21(25)26/h4,7-8,10,14,17-18,20H,1-3,5-6,9,11,13H2,(H,23,24)(H,25,26)
InChIKeyVSEQDJDQETYJBU-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.19
Rot. Bonds6

About 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid

3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 169429170) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID169429170
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#CC1C(CC2CCCCC2)CC(=O)NC1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C21H26N2O3S/c22-12-18-17(9-14-5-2-1-3-6-14)11-19(24)23-20(18)27-13-15-7-4-8-16(10-15)21(25)26/h4,7-8,10,14,17-18,20H,1-3,5-6,9,11,13H2,(H,23,24)(H,25,26)
InChIKeyVSEQDJDQETYJBU-UHFFFAOYSA-N
XLogP4.19
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid (CID 169429170) is 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid is N#CC1C(CC2CCCCC2)CC(=O)NC1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is VSEQDJDQETYJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c22-12-18-17(9-14-5-2-1-3-6-14)11-19(24)23-20(18)27-13-15-7-4-8-16(10-15)21(25)26/h4,7-8,10,14,17-18,20H,1-3,5-6,9,11,13H2,(H,23,24)(H,25,26).
What are the key properties of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 386.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).