4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid

C18H28N4O4S — CID 141165035

IUPAC4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCN(CCC3CCN(C(=O)O)CC3)CC2)cn1
InChIInChI=1S/C18H28N4O4S/c1-27(25,26)17-3-2-16(14-19-17)21-12-10-20(11-13-21)7-4-15-5-8-22(9-6-15)18(23)24/h2-3,14-15H,4-13H2,1H3,(H,23,24)
InChIKeyCTDFFQAUMNMJBJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.39
Rot. Bonds5

About 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 141165035) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID141165035
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCN(CCC3CCN(C(=O)O)CC3)CC2)cn1
InChIInChI=1S/C18H28N4O4S/c1-27(25,26)17-3-2-16(14-19-17)21-12-10-20(11-13-21)7-4-15-5-8-22(9-6-15)18(23)24/h2-3,14-15H,4-13H2,1H3,(H,23,24)
InChIKeyCTDFFQAUMNMJBJ-UHFFFAOYSA-N
XLogP1.39
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-[3-(hydroxymethyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 141198646
2-methyl-1-[4-[2-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-1-one
CID 166459386
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230
1-[2-(1-methylpiperidin-4-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 143388333
[4-[2-[4-(3-fluoro-4-sulfamoylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174545815
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602969
[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 3042350

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid (CID 141165035) is 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(N2CCN(CCC3CCN(C(=O)O)CC3)CC2)cn1.
What is the InChIKey of 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is CTDFFQAUMNMJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-27(25,26)17-3-2-16(14-19-17)21-12-10-20(11-13-21)7-4-15-5-8-22(9-6-15)18(23)24/h2-3,14-15H,4-13H2,1H3,(H,23,24).
What are the key properties of 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 396.51 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-methylsulfonyl-3-pyridinyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141165035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).