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

C21H20N6O3S2 — CID 59443738

IUPAC1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(SCc2ccccn2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C21H20N6O3S2/c1-13-18(5-7-24-27-13)30-19-8-15(31-11-14-4-2-3-6-22-14)9-23-20(19)26-21-25-16(12-32-21)17(29)10-28/h2-9,12,17,28-29H,10-11H2,1H3,(H,23,25,26)
InChIKeyLTQRKVMOWJOHIH-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.89
Rot. Bonds9

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

1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443738) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443738
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(SCc2ccccn2)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C21H20N6O3S2/c1-13-18(5-7-24-27-13)30-19-8-15(31-11-14-4-2-3-6-22-14)9-23-20(19)26-21-25-16(12-32-21)17(29)10-28/h2-9,12,17,28-29H,10-11H2,1H3,(H,23,25,26)
InChIKeyLTQRKVMOWJOHIH-UHFFFAOYSA-N
XLogP3.89
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-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-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443738) is 1-[2-[[3-(3-methylpyridazin-4-yl)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-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-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-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1nnccc1Oc1cc(SCc2ccccn2)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is LTQRKVMOWJOHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-13-18(5-7-24-27-13)30-19-8-15(31-11-14-4-2-3-6-22-14)9-23-20(19)26-21-25-16(12-32-21)17(29)10-28/h2-9,12,17,28-29H,10-11H2,1H3,(H,23,25,26).
What are the key properties of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 468.56 g/mol, XLogP of 3.89, 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-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).