1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid

C17H22N2O4S — CID 119236330

IUPAC1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
SMILESCSc1ccc(C(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-18(16(21)12-3-5-14(24-2)6-4-12)11-15(20)19-9-7-13(8-10-19)17(22)23/h3-6,13H,7-11H2,1-2H3,(H,22,23)
InChIKeySUJHQVATWVGQNJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.80
Rot. Bonds5

About 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119236330) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
PubChem CID119236330
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
SMILESCSc1ccc(C(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-18(16(21)12-3-5-14(24-2)6-4-12)11-15(20)19-9-7-13(8-10-19)17(22)23/h3-6,13H,7-11H2,1-2H3,(H,22,23)
InChIKeySUJHQVATWVGQNJ-UHFFFAOYSA-N
XLogP1.80
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid (CID 119236330) is 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid is CSc1ccc(C(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is SUJHQVATWVGQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-18(16(21)12-3-5-14(24-2)6-4-12)11-15(20)19-9-7-13(8-10-19)17(22)23/h3-6,13H,7-11H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119236330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).