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

C22H22N6O3S2 — CID 59443610

IUPAC1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(SC(C)c2ccccn2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C22H22N6O3S2/c1-13-19(6-8-25-28-13)31-20-9-15(33-14(2)16-5-3-4-7-23-16)10-24-21(20)27-22-26-17(12-32-22)18(30)11-29/h3-10,12,14,18,29-30H,11H2,1-2H3,(H,24,26,27)
InChIKeyYKYXEMJAGDTIFI-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.45
Rot. Bonds9

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

1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443610) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443610
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(SC(C)c2ccccn2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C22H22N6O3S2/c1-13-19(6-8-25-28-13)31-20-9-15(33-14(2)16-5-3-4-7-23-16)10-24-21(20)27-22-26-17(12-32-22)18(30)11-29/h3-10,12,14,18,29-30H,11H2,1-2H3,(H,24,26,27)
InChIKeyYKYXEMJAGDTIFI-UHFFFAOYSA-N
XLogP4.45
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443610) is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1nnccc1Oc1cc(SC(C)c2ccccn2)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is YKYXEMJAGDTIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-13-19(6-8-25-28-13)31-20-9-15(33-14(2)16-5-3-4-7-23-16)10-24-21(20)27-22-26-17(12-32-22)18(30)11-29/h3-10,12,14,18,29-30H,11H2,1-2H3,(H,24,26,27).
What are the key properties of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 482.59 g/mol, XLogP of 4.45, 9 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-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).