2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

C18H24N2O4S — CID 119241765

IUPAC2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(C(=O)N2CCCC(C(=O)NCCSCC(=O)O)C2)cc1
InChIInChI=1S/C18H24N2O4S/c1-13-4-6-14(7-5-13)18(24)20-9-2-3-15(11-20)17(23)19-8-10-25-12-16(21)22/h4-7,15H,2-3,8-12H2,1H3,(H,19,23)(H,21,22)
InChIKeyQGYBUQBWRZCSOB-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.78
Rot. Bonds7

About 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241765) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241765
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(C(=O)N2CCCC(C(=O)NCCSCC(=O)O)C2)cc1
InChIInChI=1S/C18H24N2O4S/c1-13-4-6-14(7-5-13)18(24)20-9-2-3-15(11-20)17(23)19-8-10-25-12-16(21)22/h4-7,15H,2-3,8-12H2,1H3,(H,19,23)(H,21,22)
InChIKeyQGYBUQBWRZCSOB-UHFFFAOYSA-N
XLogP1.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-methylbenzoyl)-N-[(E)-pent-3-enyl]piperidine-3-carboxamide
CID 95627888
1-(4-methylbenzoyl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 46481032
N-[3-(2-methoxyethoxy)propyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 51114268
2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242681
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-(4-fluorobenzoyl)-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 51272724
1-(4-methylbenzoyl)-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 46422462
2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242528
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307
N-(2-hydroxy-2,3-dimethylbutyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 111484130
N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]cyclohexanecarboxamide
CID 46378930
N-[2-(methylamino)ethyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 119500246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241765) is 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is Cc1ccc(C(=O)N2CCCC(C(=O)NCCSCC(=O)O)C2)cc1.
What is the InChIKey of 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is QGYBUQBWRZCSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-13-4-6-14(7-5-13)18(24)20-9-2-3-15(11-20)17(23)19-8-10-25-12-16(21)22/h4-7,15H,2-3,8-12H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 364.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).