[4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone

C23H20ClN5O2 — CID 171676091

IUPAC[4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone
SMILESNc1ccc(-c2ccc(N3CCN(C(=O)c4onc5ccccc45)CC3)cn2)cc1Cl
InChIInChI=1S/C23H20ClN5O2/c24-18-13-15(5-7-19(18)25)20-8-6-16(14-26-20)28-9-11-29(12-10-28)23(30)22-17-3-1-2-4-21(17)27-31-22/h1-8,13-14H,9-12,25H2
InChIKeyIAGPNMFJJLHUGV-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.09
Rot. Bonds3

About [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone

[4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone (PubChem CID 171676091) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone
PubChem CID171676091
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name[4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone
SMILESNc1ccc(-c2ccc(N3CCN(C(=O)c4onc5ccccc45)CC3)cn2)cc1Cl
InChIInChI=1S/C23H20ClN5O2/c24-18-13-15(5-7-19(18)25)20-8-6-16(14-26-20)28-9-11-29(12-10-28)23(30)22-17-3-1-2-4-21(17)27-31-22/h1-8,13-14H,9-12,25H2
InChIKeyIAGPNMFJJLHUGV-UHFFFAOYSA-N
XLogP4.09
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66747786
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-phenylmethanone
CID 43461867
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 136573282
[4-(6-amino-3-pyridinyl)piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 62276664
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754562
[2-(2-chlorophenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1023295
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 4535152
5-(5-morpholin-4-yl-2-pyridinyl)pyridin-2-amine
CID 172791169
4-quinolin-3-ylpiperazine-1-carboxylic acid
CID 69402111
[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phthalazin-1-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42878392
[4-(3-chlorophenyl)piperazin-1-yl]-(5-morpholin-4-yl-2-pyridinyl)methanone
CID 109184792

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone (CID 171676091) is [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone is Nc1ccc(-c2ccc(N3CCN(C(=O)c4onc5ccccc45)CC3)cn2)cc1Cl.
What is the InChIKey of [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
The InChIKey is IAGPNMFJJLHUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c24-18-13-15(5-7-19(18)25)20-8-6-16(14-26-20)28-9-11-29(12-10-28)23(30)22-17-3-1-2-4-21(17)27-31-22/h1-8,13-14H,9-12,25H2.
What are the key properties of [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone?
[4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone has a molecular weight of 433.90 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 171676091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).