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

C22H21N5O3S2 — CID 59443635

IUPAC1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(O)CCO)cs1
InChIInChI=1S/C22H21N5O3S2/c1-14-18(5-4-9-23-14)30-19-11-15(32-20-6-2-3-8-24-20)12-25-21(19)27-22-26-16(13-31-22)17(29)7-10-28/h2-6,8-9,11-13,17,28-29H,7,10H2,1H3,(H,25,26,27)
InChIKeyQIVIBUJIEKOXSI-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.74
Rot. Bonds9

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

1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol (PubChem CID 59443635) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol
PubChem CID59443635
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(O)CCO)cs1
InChIInChI=1S/C22H21N5O3S2/c1-14-18(5-4-9-23-14)30-19-11-15(32-20-6-2-3-8-24-20)12-25-21(19)27-22-26-16(13-31-22)17(29)7-10-28/h2-6,8-9,11-13,17,28-29H,7,10H2,1H3,(H,25,26,27)
InChIKeyQIVIBUJIEKOXSI-UHFFFAOYSA-N
XLogP4.74
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.74
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-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol?
The IUPAC name of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol (CID 59443635) is 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol.
What is the SMILES notation for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol?
The canonical SMILES for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol is Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(O)CCO)cs1.
What is the InChIKey of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol?
The InChIKey is QIVIBUJIEKOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-14-18(5-4-9-23-14)30-19-11-15(32-20-6-2-3-8-24-20)12-25-21(19)27-22-26-16(13-31-22)17(29)7-10-28/h2-6,8-9,11-13,17,28-29H,7,10H2,1H3,(H,25,26,27).
What are the key properties of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol?
1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol has a molecular weight of 467.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,3-diol is sourced from PubChem (CID 59443635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).