1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C21H20N6O4S — CID 59443623

IUPAC1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2ccnnc2C)c1
InChIInChI=1S/C21H20N6O4S/c1-12-17(4-3-6-22-12)30-14-8-19(31-18-5-7-24-27-13(18)2)20(23-9-14)26-21-25-15(11-32-21)16(29)10-28/h3-9,11,16,28-29H,10H2,1-2H3,(H,23,25,26)
InChIKeyYLIKCVKUCGVKCY-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.69
Rot. Bonds8

About 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443623) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443623
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2ccnnc2C)c1
InChIInChI=1S/C21H20N6O4S/c1-12-17(4-3-6-22-12)30-14-8-19(31-18-5-7-24-27-13(18)2)20(23-9-14)26-21-25-15(11-32-21)16(29)10-28/h3-9,11,16,28-29H,10H2,1-2H3,(H,23,25,26)
InChIKeyYLIKCVKUCGVKCY-UHFFFAOYSA-N
XLogP3.69
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol 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 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443623) is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ncccc1Oc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2ccnnc2C)c1.
What is the InChIKey of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is YLIKCVKUCGVKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-12-17(4-3-6-22-12)30-14-8-19(31-18-5-7-24-27-13(18)2)20(23-9-14)26-21-25-15(11-32-21)16(29)10-28/h3-9,11,16,28-29H,10H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 452.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).