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

C19H22N4O4S2 — CID 59443624

IUPAC1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cc(SC(C)CO)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C19H22N4O4S2/c1-11(8-24)29-13-6-17(27-16-4-3-5-20-12(16)2)18(21-7-13)23-19-22-14(10-28-19)15(26)9-25/h3-7,10-11,15,24-26H,8-9H2,1-2H3,(H,21,22,23)
InChIKeyQSBDMCBKBGVFRA-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.28
Rot. Bonds9

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

1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443624) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443624
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1ncccc1Oc1cc(SC(C)CO)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C19H22N4O4S2/c1-11(8-24)29-13-6-17(27-16-4-3-5-20-12(16)2)18(21-7-13)23-19-22-14(10-28-19)15(26)9-25/h3-7,10-11,15,24-26H,8-9H2,1-2H3,(H,21,22,23)
InChIKeyQSBDMCBKBGVFRA-UHFFFAOYSA-N
XLogP3.28
TPSA120.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443624) is 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(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-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1ncccc1Oc1cc(SC(C)CO)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is QSBDMCBKBGVFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-11(8-24)29-13-6-17(27-16-4-3-5-20-12(16)2)18(21-7-13)23-19-22-14(10-28-19)15(26)9-25/h3-7,10-11,15,24-26H,8-9H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 434.54 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(1-hydroxypropan-2-ylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).