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

C17H19N5O4S2 — CID 59443608

IUPAC1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(SCCO)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C17H19N5O4S2/c1-10-14(2-3-19-22-10)26-15-6-11(27-5-4-23)7-18-16(15)21-17-20-12(9-28-17)13(25)8-24/h2-3,6-7,9,13,23-25H,4-5,8H2,1H3,(H,18,20,21)
InChIKeyQFYRJFGIIPGIHN-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.28
Rot. Bonds9

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

1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443608) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443608
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC Name1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCc1nnccc1Oc1cc(SCCO)cnc1Nc1nc(C(O)CO)cs1
InChIInChI=1S/C17H19N5O4S2/c1-10-14(2-3-19-22-10)26-15-6-11(27-5-4-23)7-18-16(15)21-17-20-12(9-28-17)13(25)8-24/h2-3,6-7,9,13,23-25H,4-5,8H2,1H3,(H,18,20,21)
InChIKeyQFYRJFGIIPGIHN-UHFFFAOYSA-N
XLogP2.28
TPSA133.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443608) is 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is Cc1nnccc1Oc1cc(SCCO)cnc1Nc1nc(C(O)CO)cs1.
What is the InChIKey of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is QFYRJFGIIPGIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S2/c1-10-14(2-3-19-22-10)26-15-6-11(27-5-4-23)7-18-16(15)21-17-20-12(9-28-17)13(25)8-24/h2-3,6-7,9,13,23-25H,4-5,8H2,1H3,(H,18,20,21).
What are the key properties of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 421.50 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(3-methylpyridazin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).