1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide

C15H18BN3O5 — CID 166627947

IUPAC1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCN1CCN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3)CC1=O
InChIInChI=1S/C15H18BN3O5/c1-18-4-5-19(8-14(18)21)13(20)7-17-15(22)10-2-3-11-9-24-16(23)12(11)6-10/h2-3,6,23H,4-5,7-9H2,1H3,(H,17,22)
InChIKeyKAVVIIQWZCUHFJ-UHFFFAOYSA-N
MW331.14 g/mol
LogP-2.07
Rot. Bonds3

About 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide

1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 166627947) has the molecular formula C15H18BN3O5 and a molecular weight of 331.14 g/mol. Its IUPAC name is 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID166627947
Molecular FormulaC15H18BN3O5
Molecular Weight331.14 g/mol
Exact Mass331.13
IUPAC Name1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCN1CCN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3)CC1=O
InChIInChI=1S/C15H18BN3O5/c1-18-4-5-19(8-14(18)21)13(20)7-17-15(22)10-2-3-11-9-24-16(23)12(11)6-10/h2-3,6,23H,4-5,7-9H2,1H3,(H,17,22)
InChIKeyKAVVIIQWZCUHFJ-UHFFFAOYSA-N
XLogP-2.07
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide (CID 166627947) is 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide is CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3)CC1=O.
What is the InChIKey of 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is KAVVIIQWZCUHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BN3O5/c1-18-4-5-19(8-14(18)21)13(20)7-17-15(22)10-2-3-11-9-24-16(23)12(11)6-10/h2-3,6,23H,4-5,7-9H2,1H3,(H,17,22).
What are the key properties of 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 331.14 g/mol, XLogP of -2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 166627947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).