4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

C26H29N5O5S — CID 57093984

IUPAC4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc5cc(OC)ccc5c4)CC3)OC2=O)cc1
InChIInChI=1S/C26H29N5O5S/c1-35-22-8-4-20-15-24(9-5-19(20)14-22)37(33,34)30-12-10-29(11-13-30)16-23-17-31(26(32)36-23)21-6-2-18(3-7-21)25(27)28/h2-9,14-15,23H,10-13,16-17H2,1H3,(H3,27,28)
InChIKeyXREGATSDKOREHC-UHFFFAOYSA-N
MW523.62 g/mol
LogP2.46
Rot. Bonds7

About 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 57093984) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID57093984
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc5cc(OC)ccc5c4)CC3)OC2=O)cc1
InChIInChI=1S/C26H29N5O5S/c1-35-22-8-4-20-15-24(9-5-19(20)14-22)37(33,34)30-12-10-29(11-13-30)16-23-17-31(26(32)36-23)21-6-2-18(3-7-21)25(27)28/h2-9,14-15,23H,10-13,16-17H2,1H3,(H3,27,28)
InChIKeyXREGATSDKOREHC-UHFFFAOYSA-N
XLogP2.46
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 57093984) is 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)c4ccc5cc(OC)ccc5c4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is XREGATSDKOREHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-35-22-8-4-20-15-24(9-5-19(20)14-22)37(33,34)30-12-10-29(11-13-30)16-23-17-31(26(32)36-23)21-6-2-18(3-7-21)25(27)28/h2-9,14-15,23H,10-13,16-17H2,1H3,(H3,27,28).
What are the key properties of 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 523.62 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 57093984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).