2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid

C21H23NO3S — CID 119178245

IUPAC2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C21H23NO3S/c23-20(24)14-16-10-12-22(13-11-16)21(25)18-8-6-17(7-9-18)15-26-19-4-2-1-3-5-19/h1-9,16H,10-15H2,(H,23,24)
InChIKeyDNXFXZVWVUPUTF-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.31
Rot. Bonds6

About 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid

2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 119178245) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID119178245
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C21H23NO3S/c23-20(24)14-16-10-12-22(13-11-16)21(25)18-8-6-17(7-9-18)15-26-19-4-2-1-3-5-19/h1-9,16H,10-15H2,(H,23,24)
InChIKeyDNXFXZVWVUPUTF-UHFFFAOYSA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 79614725
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 120815271
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541802
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
6-[4-(phenylsulfanylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174894
2-[1-(4-phenylsulfanylbenzoyl)piperidin-4-yl]acetamide
CID 166314074
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid (CID 119178245) is 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is DNXFXZVWVUPUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c23-20(24)14-16-10-12-22(13-11-16)21(25)18-8-6-17(7-9-18)15-26-19-4-2-1-3-5-19/h1-9,16H,10-15H2,(H,23,24).
What are the key properties of 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 369.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).