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

C22H21N5O4S — CID 59443656

IUPAC1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2cccnc2C)c1
InChIInChI=1S/C22H21N5O4S/c1-13-18(5-3-7-23-13)30-15-9-20(31-19-6-4-8-24-14(19)2)21(25-10-15)27-22-26-16(12-32-22)17(29)11-28/h3-10,12,17,28-29H,11H2,1-2H3,(H,25,26,27)
InChIKeyHTQUXCJXJXBBEW-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.30
Rot. Bonds8

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

1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443656) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443656
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2cccnc2C)c1
InChIInChI=1S/C22H21N5O4S/c1-13-18(5-3-7-23-13)30-15-9-20(31-19-6-4-8-24-14(19)2)21(25-10-15)27-22-26-16(12-32-22)17(29)11-28/h3-10,12,17,28-29H,11H2,1-2H3,(H,25,26,27)
InChIKeyHTQUXCJXJXBBEW-UHFFFAOYSA-N
XLogP4.30
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443656) is 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ncccc1Oc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2cccnc2C)c1.
What is the InChIKey of 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is HTQUXCJXJXBBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-13-18(5-3-7-23-13)30-15-9-20(31-19-6-4-8-24-14(19)2)21(25-10-15)27-22-26-16(12-32-22)17(29)11-28/h3-10,12,17,28-29H,11H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 451.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).