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

C22H21N5O3S2 — CID 59443633

IUPAC2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(C)(O)CO)cs1
InChIInChI=1S/C22H21N5O3S2/c1-14-16(6-5-9-23-14)30-17-10-15(32-19-7-3-4-8-24-19)11-25-20(17)27-21-26-18(12-31-21)22(2,29)13-28/h3-12,28-29H,13H2,1-2H3,(H,25,26,27)
InChIKeyLNTNUKVPGBNQPB-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.52
Rot. Bonds8

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

2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol (PubChem CID 59443633) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol
PubChem CID59443633
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(C)(O)CO)cs1
InChIInChI=1S/C22H21N5O3S2/c1-14-16(6-5-9-23-14)30-17-10-15(32-19-7-3-4-8-24-19)11-25-20(17)27-21-26-18(12-31-21)22(2,29)13-28/h3-12,28-29H,13H2,1-2H3,(H,25,26,27)
InChIKeyLNTNUKVPGBNQPB-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?
The IUPAC name of 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol (CID 59443633) is 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol.
What is the SMILES notation for 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?
The canonical SMILES for 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol is Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(C)(O)CO)cs1.
What is the InChIKey of 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?
The InChIKey is LNTNUKVPGBNQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-14-16(6-5-9-23-14)30-17-10-15(32-19-7-3-4-8-24-19)11-25-20(17)27-21-26-18(12-31-21)22(2,29)13-28/h3-12,28-29H,13H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?
2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol has a molecular weight of 467.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol is sourced from PubChem (CID 59443633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).