6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C20H23N5O5S — CID 166423201

IUPAC6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC#CCCC1(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)N=N1
InChIInChI=1S/C20H23N5O5S/c1-2-3-7-20(22-23-20)8-6-19(27)24-9-11-25(12-10-24)31(28,29)15-4-5-17-16(13-15)21-18(26)14-30-17/h1,4-5,13H,3,6-12,14H2,(H,21,26)
InChIKeyOFLWWLOGDAWCJK-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.21
Rot. Bonds7

About 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 166423201) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID166423201
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC#CCCC1(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)N=N1
InChIInChI=1S/C20H23N5O5S/c1-2-3-7-20(22-23-20)8-6-19(27)24-9-11-25(12-10-24)31(28,29)15-4-5-17-16(13-15)21-18(26)14-30-17/h1,4-5,13H,3,6-12,14H2,(H,21,26)
InChIKeyOFLWWLOGDAWCJK-UHFFFAOYSA-N
XLogP1.21
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 166423201) is 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is C#CCCC1(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)N=N1.
What is the InChIKey of 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OFLWWLOGDAWCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-2-3-7-20(22-23-20)8-6-19(27)24-9-11-25(12-10-24)31(28,29)15-4-5-17-16(13-15)21-18(26)14-30-17/h1,4-5,13H,3,6-12,14H2,(H,21,26).
What are the key properties of 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 445.50 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 166423201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).