[4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C22H20N4O2S — CID 53325116

IUPAC[4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1
InChIInChI=1S/C22H20N4O2S/c1-28-19-7-5-18(16-17(19)6-8-21-24-10-15-29-21)22(27)26-13-11-25(12-14-26)20-4-2-3-9-23-20/h2-5,7,9-10,15-16H,11-14H2,1H3
InChIKeyRCQGDNPNQINBIG-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.91
Rot. Bonds3

About [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 53325116) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID53325116
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name[4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1
InChIInChI=1S/C22H20N4O2S/c1-28-19-7-5-18(16-17(19)6-8-21-24-10-15-29-21)22(27)26-13-11-25(12-14-26)20-4-2-3-9-23-20/h2-5,7,9-10,15-16H,11-14H2,1H3
InChIKeyRCQGDNPNQINBIG-UHFFFAOYSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-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

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 53325116) is [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1.
What is the InChIKey of [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is RCQGDNPNQINBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-19-7-5-18(16-17(19)6-8-21-24-10-15-29-21)22(27)26-13-11-25(12-14-26)20-4-2-3-9-23-20/h2-5,7,9-10,15-16H,11-14H2,1H3.
What are the key properties of [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 404.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53325116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).