1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C22H21N5O3S2 — CID 59443678

IUPAC1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)c(C)n1
InChIInChI=1S/C22H21N5O3S2/c1-13-6-7-18(14(2)25-13)30-19-9-15(32-20-5-3-4-8-23-20)10-24-21(19)27-22-26-16(12-31-22)17(29)11-28/h3-10,12,17,28-29H,11H2,1-2H3,(H,24,26,27)
InChIKeyUQSYTFCDYQELOO-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.66
Rot. Bonds8

About 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443678) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443678
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)c(C)n1
InChIInChI=1S/C22H21N5O3S2/c1-13-6-7-18(14(2)25-13)30-19-9-15(32-20-5-3-4-8-23-20)10-24-21(19)27-22-26-16(12-31-22)17(29)11-28/h3-10,12,17,28-29H,11H2,1-2H3,(H,24,26,27)
InChIKeyUQSYTFCDYQELOO-UHFFFAOYSA-N
XLogP4.66
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443678) is 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)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-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C(O)CO)cs2)c(C)n1.
What is the InChIKey of 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is UQSYTFCDYQELOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-13-6-7-18(14(2)25-13)30-19-9-15(32-20-5-3-4-8-23-20)10-24-21(19)27-22-26-16(12-31-22)17(29)11-28/h3-10,12,17,28-29H,11H2,1-2H3,(H,24,26,27).
What are the key properties of 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 467.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).