2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid

C23H22ClN3O4S — CID 89382371

IUPAC2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)scc2nc1Cl
InChIInChI=1S/C23H22ClN3O4S/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)22(29)17-8-16-18(25-21(17)24)12-32-20(16)19(28)23(30)31/h3-8,12-14H,9-11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1
InChIKeyKEUHGDZJJPILGD-UONOGXRCSA-N
MW471.97 g/mol
LogP3.95
Rot. Bonds5

About 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid

2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid (PubChem CID 89382371) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid
PubChem CID89382371
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)scc2nc1Cl
InChIInChI=1S/C23H22ClN3O4S/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)22(29)17-8-16-18(25-21(17)24)12-32-20(16)19(28)23(30)31/h3-8,12-14H,9-11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1
InChIKeyKEUHGDZJJPILGD-UONOGXRCSA-N
XLogP3.95
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid
CID 71218374
2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid
CID 89382308
2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid
CID 89382318
2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid
CID 71217965
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
2-[5-[(2S,5R)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 59989960
azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
CID 21043705
2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetic acid
CID 11959145
2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde
CID 143310867
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid (CID 89382371) is 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)scc2nc1Cl.
What is the InChIKey of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
The InChIKey is KEUHGDZJJPILGD-UONOGXRCSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)22(29)17-8-16-18(25-21(17)24)12-32-20(16)19(28)23(30)31/h3-8,12-14H,9-11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1.
What are the key properties of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid?
2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid has a molecular weight of 471.97 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 89382371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).