4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

C26H27N5O3 — CID 54254025

IUPAC4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(=O)c4ccc5ccccc5c4)CC3)OC2=O)cc1
InChIInChI=1S/C26H27N5O3/c27-24(28)19-7-9-22(10-8-19)31-17-23(34-26(31)33)16-29-11-13-30(14-12-29)25(32)21-6-5-18-3-1-2-4-20(18)15-21/h1-10,15,23H,11-14,16-17H2,(H3,27,28)
InChIKeyQYTJOGLPEJQCPG-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.91
Rot. Bonds5

About 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 54254025) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
PubChem CID54254025
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(=O)c4ccc5ccccc5c4)CC3)OC2=O)cc1
InChIInChI=1S/C26H27N5O3/c27-24(28)19-7-9-22(10-8-19)31-17-23(34-26(31)33)16-29-11-13-30(14-12-29)25(32)21-6-5-18-3-1-2-4-20(18)15-21/h1-10,15,23H,11-14,16-17H2,(H3,27,28)
InChIKeyQYTJOGLPEJQCPG-UHFFFAOYSA-N
XLogP2.91
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 54254025) is 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(=O)c4ccc5ccccc5c4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
The InChIKey is QYTJOGLPEJQCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-24(28)19-7-9-22(10-8-19)31-17-23(34-26(31)33)16-29-11-13-30(14-12-29)25(32)21-6-5-18-3-1-2-4-20(18)15-21/h1-10,15,23H,11-14,16-17H2,(H3,27,28).
What are the key properties of 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?
4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 457.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(naphthalene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 54254025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).