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

C21H20N6O3S2 — CID 59443611

IUPAC1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(Sc2cccnc2C)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C21H20N6O3S2/c1-12-17(5-7-24-27-12)30-18-8-14(32-19-4-3-6-22-13(19)2)9-23-20(18)26-21-25-15(11-31-21)16(29)10-28/h3-9,11,16,28-29H,10H2,1-2H3,(H,23,25,26)
InChIKeyHNRSDHDFCUSUTN-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.05
Rot. Bonds8

About 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)sulfanyl]-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)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443611) 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-[(2-methyl-3-pyridinyl)sulfanyl]-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)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443611
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(Sc2cccnc2C)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C21H20N6O3S2/c1-12-17(5-7-24-27-12)30-18-8-14(32-19-4-3-6-22-13(19)2)9-23-20(18)26-21-25-15(11-31-21)16(29)10-28/h3-9,11,16,28-29H,10H2,1-2H3,(H,23,25,26)
InChIKeyHNRSDHDFCUSUTN-UHFFFAOYSA-N
XLogP4.05
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)sulfanyl]-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-[(2-methyl-3-pyridinyl)sulfanyl]-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)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443611) is 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)sulfanyl]-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)sulfanyl]-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)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1nnccc1Oc1cc(Sc2cccnc2C)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[3-(3-methylpyridazin-4-yl)oxy-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is HNRSDHDFCUSUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-12-17(5-7-24-27-12)30-18-8-14(32-19-4-3-6-22-13(19)2)9-23-20(18)26-21-25-15(11-31-21)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)sulfanyl]-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)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 468.56 g/mol, XLogP of 4.05, 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)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).