5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide

C20H22N4O7S — CID 55691867

IUPAC5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)o1
InChIInChI=1S/C20H22N4O7S/c21-20(27)16-5-6-19(31-16)32(28,29)23-11-9-22(10-12-23)17(25)7-8-24-14-3-1-2-4-15(14)30-13-18(24)26/h1-6H,7-13H2,(H2,21,27)
InChIKeyFJXOJHLIORYIRS-UHFFFAOYSA-N
MW462.48 g/mol
LogP0.03
Rot. Bonds6

About 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide

5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide (PubChem CID 55691867) has the molecular formula C20H22N4O7S and a molecular weight of 462.48 g/mol. Its IUPAC name is 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
PubChem CID55691867
Molecular FormulaC20H22N4O7S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)o1
InChIInChI=1S/C20H22N4O7S/c21-20(27)16-5-6-19(31-16)32(28,29)23-11-9-22(10-12-23)17(25)7-8-24-14-3-1-2-4-15(14)30-13-18(24)26/h1-6H,7-13H2,(H2,21,27)
InChIKeyFJXOJHLIORYIRS-UHFFFAOYSA-N
XLogP0.03
TPSA143.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
5-[4-(3-oxo-3-piperazin-1-ylpropyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 120981052
5-[4-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55691954
4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 134045157
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
5-[4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55963055
methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
CID 46605113
5-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 46455552

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
The IUPAC name of 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide (CID 55691867) is 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide.
What is the SMILES notation for 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
The canonical SMILES for 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide is NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)o1.
What is the InChIKey of 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
The InChIKey is FJXOJHLIORYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7S/c21-20(27)16-5-6-19(31-16)32(28,29)23-11-9-22(10-12-23)17(25)7-8-24-14-3-1-2-4-15(14)30-13-18(24)26/h1-6H,7-13H2,(H2,21,27).
What are the key properties of 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide is sourced from PubChem (CID 55691867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).