1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H23N3O5S — CID 122102071

IUPAC1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)C1
InChIInChI=1S/C17H23N3O5S/c1-12-8-13(16(21)22)11-19(10-12)17(23)18-14-4-2-5-15(9-14)20-6-3-7-26(20,24)25/h2,4-5,9,12-13H,3,6-8,10-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyPUVLMWZTKHSCOX-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.80
Rot. Bonds3

About 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102071) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102071
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)C1
InChIInChI=1S/C17H23N3O5S/c1-12-8-13(16(21)22)11-19(10-12)17(23)18-14-4-2-5-15(9-14)20-6-3-7-26(20,24)25/h2,4-5,9,12-13H,3,6-8,10-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyPUVLMWZTKHSCOX-UHFFFAOYSA-N
XLogP1.80
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102444
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-oxo-2-piperidin-1-ylacetamide
CID 45493330
1-[[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103014
1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102453
(2R)-2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 119289907
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]butanamide
CID 7638744
1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102694
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102071) is 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)C1.
What is the InChIKey of 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is PUVLMWZTKHSCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-12-8-13(16(21)22)11-19(10-12)17(23)18-14-4-2-5-15(9-14)20-6-3-7-26(20,24)25/h2,4-5,9,12-13H,3,6-8,10-11H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).