1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid

C17H21ClN2O4S — CID 119235996

IUPAC1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O4S/c1-19(16(22)11-25-14-4-2-13(18)3-5-14)10-15(21)20-8-6-12(7-9-20)17(23)24/h2-5,12H,6-11H2,1H3,(H,23,24)
InChIKeyWFABPQLKCPRJSZ-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.21
Rot. Bonds6

About 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119235996) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID119235996
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O4S/c1-19(16(22)11-25-14-4-2-13(18)3-5-14)10-15(21)20-8-6-12(7-9-20)17(23)24/h2-5,12H,6-11H2,1H3,(H,23,24)
InChIKeyWFABPQLKCPRJSZ-UHFFFAOYSA-N
XLogP2.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236340
1-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236410
1-[2-[methyl-(4-methylsulfanylbenzoyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236330
1-[2-[methyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525461
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
CID 119454684
1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 2740764
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[2-[3-(4-tert-butylphenyl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236178
1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235976
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid (CID 119235996) is 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is WFABPQLKCPRJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-19(16(22)11-25-14-4-2-13(18)3-5-14)10-15(21)20-8-6-12(7-9-20)17(23)24/h2-5,12H,6-11H2,1H3,(H,23,24).
What are the key properties of 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 384.89 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119235996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).