3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C23H22ClN3O3S — CID 123535114

IUPAC3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1(C)CN(Cc2ccc(Cl)nc2)CC(=O)N1c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C23H22ClN3O3S/c1-23(2)14-26(12-15-8-9-19(24)25-11-15)13-20(28)27(23)17-10-18(31-21(17)22(29)30)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyQYAOJUJJQLZOEK-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.79
Rot. Bonds5

About 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 123535114) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID123535114
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1(C)CN(Cc2ccc(Cl)nc2)CC(=O)N1c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C23H22ClN3O3S/c1-23(2)14-26(12-15-8-9-19(24)25-11-15)13-20(28)27(23)17-10-18(31-21(17)22(29)30)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyQYAOJUJJQLZOEK-UHFFFAOYSA-N
XLogP4.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 123850094
3-[(2R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 86684770
3-[2-cyclohexyl-6-oxo-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 118292168
1-[3-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 35320218
4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylic acid
CID 71649664
6-[(6-chloro-3-pyridinyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913048
1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine
CID 59382116
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886511
3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 163676442
3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 38973161
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 123535114) is 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is CC1(C)CN(Cc2ccc(Cl)nc2)CC(=O)N1c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is QYAOJUJJQLZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-23(2)14-26(12-15-8-9-19(24)25-11-15)13-20(28)27(23)17-10-18(31-21(17)22(29)30)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 455.97 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-chloro-3-pyridinyl)methyl]-2,2-dimethyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 123535114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).