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

C21H22N6O3S2 — CID 59443632

IUPAC1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cc(Oc2cc(SCc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1
InChIInChI=1S/C21H22N6O3S2/c1-13-7-19(27(2)26-13)30-18-8-15(31-11-14-5-3-4-6-22-14)9-23-20(18)25-21-24-16(12-32-21)17(29)10-28/h3-9,12,17,28-29H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyOSOHNWFPIPBIPN-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.83
Rot. Bonds9

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

1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443632) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-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-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443632
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Name1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1cc(Oc2cc(SCc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)n(C)n1
InChIInChI=1S/C21H22N6O3S2/c1-13-7-19(27(2)26-13)30-18-8-15(31-11-14-5-3-4-6-22-14)9-23-20(18)25-21-24-16(12-32-21)17(29)10-28/h3-9,12,17,28-29H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyOSOHNWFPIPBIPN-UHFFFAOYSA-N
XLogP3.83
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-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-(2,5-dimethylpyrazol-3-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-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443632) is 1-[2-[[3-(2,5-dimethylpyrazol-3-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-(2,5-dimethylpyrazol-3-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-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1cc(Oc2cc(SCc3ccccn3)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-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is OSOHNWFPIPBIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-13-7-19(27(2)26-13)30-18-8-15(31-11-14-5-3-4-6-22-14)9-23-20(18)25-21-24-16(12-32-21)17(29)10-28/h3-9,12,17,28-29H,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(2,5-dimethylpyrazol-3-yl)oxy-5-(pyridin-2-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 470.58 g/mol, XLogP of 3.83, 9 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-ylmethylsulfanyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).