3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile

C23H18N6O3 — CID 110194550

IUPAC3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc([N+](=O)[O-])c(N3CCN(c4nc5ccccc5o4)CC3)n2)c1
InChIInChI=1S/C23H18N6O3/c24-15-16-4-3-5-17(14-16)18-8-9-20(29(30)31)22(25-18)27-10-12-28(13-11-27)23-26-19-6-1-2-7-21(19)32-23/h1-9,14H,10-13H2
InChIKeyQRMIDTMFCYPGPI-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.00
Rot. Bonds4

About 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile

3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile (PubChem CID 110194550) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile
PubChem CID110194550
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc([N+](=O)[O-])c(N3CCN(c4nc5ccccc5o4)CC3)n2)c1
InChIInChI=1S/C23H18N6O3/c24-15-16-4-3-5-17(14-16)18-8-9-20(29(30)31)22(25-18)27-10-12-28(13-11-27)23-26-19-6-1-2-7-21(19)32-23/h1-9,14H,10-13H2
InChIKeyQRMIDTMFCYPGPI-UHFFFAOYSA-N
XLogP4.00
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile
CID 141046607
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile
CID 69120143
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
6-nitro-2-piperazin-1-yl-1,3-benzoxazole
CID 79883049
7-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
CID 72927900
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile
CID 16659306
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
2-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,3-benzoxazole
CID 163352457
2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 139023625

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile (CID 110194550) is 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile is N#Cc1cccc(-c2ccc([N+](=O)[O-])c(N3CCN(c4nc5ccccc5o4)CC3)n2)c1.
What is the InChIKey of 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile?
The InChIKey is QRMIDTMFCYPGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c24-15-16-4-3-5-17(14-16)18-8-9-20(29(30)31)22(25-18)27-10-12-28(13-11-27)23-26-19-6-1-2-7-21(19)32-23/h1-9,14H,10-13H2.
What are the key properties of 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile?
3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile has a molecular weight of 426.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-5-nitro-2-pyridinyl]benzonitrile is sourced from PubChem (CID 110194550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).