2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

C20H19ClN4O4 — CID 58350736

IUPAC2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(c2ccc(Cl)cn2)CCN1C(=O)C(=O)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C20H19ClN4O4/c1-12-11-24(17-5-3-14(21)10-22-17)6-7-25(12)20(28)19(27)23-15-4-2-13-8-18(26)29-16(13)9-15/h2-5,9-10,12H,6-8,11H2,1H3,(H,23,27)/t12-/m1/s1
InChIKeyHJSIAIYSMZWCEE-GFCCVEGCSA-N
MW414.85 g/mol
LogP1.87
Rot. Bonds2

About 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58350736) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58350736
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(c2ccc(Cl)cn2)CCN1C(=O)C(=O)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C20H19ClN4O4/c1-12-11-24(17-5-3-14(21)10-22-17)6-7-25(12)20(28)19(27)23-15-4-2-13-8-18(26)29-16(13)9-15/h2-5,9-10,12H,6-8,11H2,1H3,(H,23,27)/t12-/m1/s1
InChIKeyHJSIAIYSMZWCEE-GFCCVEGCSA-N
XLogP1.87
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467550
2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 58350750
2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467791
2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide
CID 58467530
2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350655
6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467737
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666
2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58467769
6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467560
2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467513
2-[4-(4-fluoro-3-hydroxyphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 143532041
[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 83281297

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (CID 58350736) is 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is C[C@@H]1CN(c2ccc(Cl)cn2)CCN1C(=O)C(=O)Nc1ccc2c(c1)OC(=O)C2.
What is the InChIKey of 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is HJSIAIYSMZWCEE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-12-11-24(17-5-3-14(21)10-22-17)6-7-25(12)20(28)19(27)23-15-4-2-13-8-18(26)29-16(13)9-15/h2-5,9-10,12H,6-8,11H2,1H3,(H,23,27)/t12-/m1/s1.
What are the key properties of 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 414.85 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58350736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).