1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid

C20H21NO3S — CID 119167690

IUPAC1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1
InChIInChI=1S/C20H21NO3S/c22-19(21-12-4-7-17(13-21)20(23)24)16-8-10-18(11-9-16)25-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2,(H,23,24)
InChIKeyAFSACFSJTLVCMT-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.92
Rot. Bonds5

About 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid

1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 119167690) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
PubChem CID119167690
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1
InChIInChI=1S/C20H21NO3S/c22-19(21-12-4-7-17(13-21)20(23)24)16-8-10-18(11-9-16)25-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2,(H,23,24)
InChIKeyAFSACFSJTLVCMT-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398266
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
CID 138028577
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541802
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
CID 98019288
(3R)-1-[4-(2-aminoethyl)benzoyl]piperidine-3-carboxylic acid
CID 81120282
ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 55684571
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491620

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid (CID 119167690) is 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1.
What is the InChIKey of 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is AFSACFSJTLVCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c22-19(21-12-4-7-17(13-21)20(23)24)16-8-10-18(11-9-16)25-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2,(H,23,24).
What are the key properties of 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid?
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119167690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).