4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide

C22H27N5O4S — CID 126660715

IUPAC4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide
SMILESCC(=O)Nc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN([N+](C)([O-])O)CC4)sc23)c1
InChIInChI=1S/C22H27N5O4S/c1-15(28)23-17-6-4-5-16(11-17)20-14-24(2)22(29)19-12-18(32-21(19)20)13-25-7-9-26(10-8-25)27(3,30)31/h4-6,11-12,14,30H,7-10,13H2,1-3H3,(H,23,28)
InChIKeyHNHHQJMHRKOBKX-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.59
Rot. Bonds5

About 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide

4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide (PubChem CID 126660715) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide.

Molecular Properties

Compound Name4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide
PubChem CID126660715
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide
SMILESCC(=O)Nc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN([N+](C)([O-])O)CC4)sc23)c1
InChIInChI=1S/C22H27N5O4S/c1-15(28)23-17-6-4-5-16(11-17)20-14-24(2)22(29)19-12-18(32-21(19)20)13-25-7-9-26(10-8-25)27(3,30)31/h4-6,11-12,14,30H,7-10,13H2,1-3H3,(H,23,28)
InChIKeyHNHHQJMHRKOBKX-UHFFFAOYSA-N
XLogP2.59
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide?
The IUPAC name of 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide (CID 126660715) is 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide.
What is the SMILES notation for 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide?
The canonical SMILES for 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide is CC(=O)Nc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN([N+](C)([O-])O)CC4)sc23)c1.
What is the InChIKey of 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide?
The InChIKey is HNHHQJMHRKOBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-15(28)23-17-6-4-5-16(11-17)20-14-24(2)22(29)19-12-18(32-21(19)20)13-25-7-9-26(10-8-25)27(3,30)31/h4-6,11-12,14,30H,7-10,13H2,1-3H3,(H,23,28).
What are the key properties of 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide?
4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide has a molecular weight of 457.56 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-acetamidophenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-N-hydroxy-N-methylpiperazin-1-amine oxide is sourced from PubChem (CID 126660715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).