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

C20H20N6O3S2 — CID 59443674

IUPAC1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1
InChIInChI=1S/C20H20N6O3S2/c1-12-7-18(26(2)25-12)29-16-8-13(31-17-5-3-4-6-21-17)9-22-19(16)24-20-23-14(11-30-20)15(28)10-27/h3-9,11,15,27-28H,10H2,1-2H3,(H,22,23,24)
InChIKeyPRUVOWANDWMENE-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.69
Rot. Bonds8

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

1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443674) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443674
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1
InChIInChI=1S/C20H20N6O3S2/c1-12-7-18(26(2)25-12)29-16-8-13(31-17-5-3-4-6-21-17)9-22-19(16)24-20-23-14(11-30-20)15(28)10-27/h3-9,11,15,27-28H,10H2,1-2H3,(H,22,23,24)
InChIKeyPRUVOWANDWMENE-UHFFFAOYSA-N
XLogP3.69
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443674) is 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1cc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1.
What is the InChIKey of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is PRUVOWANDWMENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-12-7-18(26(2)25-12)29-16-8-13(31-17-5-3-4-6-21-17)9-22-19(16)24-20-23-14(11-30-20)15(28)10-27/h3-9,11,15,27-28H,10H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 456.55 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-(2,5-dimethylpyrazol-3-yl)oxy-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).