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

C22H21N5O3S2 — CID 59443649

IUPAC1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cc(SCc2ccccn2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C22H21N5O3S2/c1-14-19(6-4-8-23-14)30-20-9-16(31-12-15-5-2-3-7-24-15)10-25-21(20)27-22-26-17(13-32-22)18(29)11-28/h2-10,13,18,28-29H,11-12H2,1H3,(H,25,26,27)
InChIKeyGLJZBUNNGZPUBH-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.49
Rot. Bonds9

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

1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443649) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443649
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cc(SCc2ccccn2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C22H21N5O3S2/c1-14-19(6-4-8-23-14)30-20-9-16(31-12-15-5-2-3-7-24-15)10-25-21(20)27-22-26-17(13-32-22)18(29)11-28/h2-10,13,18,28-29H,11-12H2,1H3,(H,25,26,27)
InChIKeyGLJZBUNNGZPUBH-UHFFFAOYSA-N
XLogP4.49
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-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-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443649) is 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ncccc1Oc1cc(SCc2ccccn2)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is GLJZBUNNGZPUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-14-19(6-4-8-23-14)30-20-9-16(31-12-15-5-2-3-7-24-15)10-25-21(20)27-22-26-17(13-32-22)18(29)11-28/h2-10,13,18,28-29H,11-12H2,1H3,(H,25,26,27).
What are the key properties of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 467.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).