2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide

C21H20N4O3S — CID 71218211

IUPAC2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1scc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C21H20N4O3S/c22-20(27)18(26)19-17-15(13-29-19)6-7-16(23-17)21(28)25-10-8-24(9-11-25)12-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H2,22,27)
InChIKeyUXQKDUUNPKETFG-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide

2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide (PubChem CID 71218211) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide
PubChem CID71218211
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)c1scc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)nc12
InChIInChI=1S/C21H20N4O3S/c22-20(27)18(26)19-17-15(13-29-19)6-7-16(23-17)21(28)25-10-8-24(9-11-25)12-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H2,22,27)
InChIKeyUXQKDUUNPKETFG-UHFFFAOYSA-N
XLogP1.92
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-benzylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-3-yl]-2-oxoacetamide
CID 71218061
2-[5-(4-benzylpiperazine-1-carbonyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-oxoacetamide
CID 71218134
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
2-[6-(4-benzylpiperazine-1-carbonyl)-2-benzofuran-1-yl]-2-oxoacetamide
CID 71218140
(4-benzylpiperazin-1-yl)-(4-phenylthiadiazol-5-yl)methanone
CID 100745674
4-(4-benzylpiperazine-1-carbonyl)thiophene-2-sulfonamide
CID 39191268
(8-hydroxyquinolin-2-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3867592
N-[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 16915047
(4-benzylpiperazin-1-yl)-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]methanone
CID 109116153
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204
methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
CID 51122068

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide?
The IUPAC name of 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide (CID 71218211) is 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide?
The canonical SMILES for 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide is NC(=O)C(=O)c1scc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)nc12.
What is the InChIKey of 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide?
The InChIKey is UXQKDUUNPKETFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-20(27)18(26)19-17-15(13-29-19)6-7-16(23-17)21(28)25-10-8-24(9-11-25)12-14-4-2-1-3-5-14/h1-7,13H,8-12H2,(H2,22,27).
What are the key properties of 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide?
2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide has a molecular weight of 408.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazine-1-carbonyl)thieno[3,4-b]pyridin-7-yl]-2-oxoacetamide is sourced from PubChem (CID 71218211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).