1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C18H18N6O4S2 — CID 59443693

IUPAC1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCCSc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2ccn3cnnc3c2)c1
InChIInChI=1S/C18H18N6O4S2/c25-3-4-29-12-6-15(28-11-1-2-24-10-20-23-16(24)5-11)17(19-7-12)22-18-21-13(9-30-18)14(27)8-26/h1-2,5-7,9-10,14,25-27H,3-4,8H2,(H,19,21,22)
InChIKeyPPMRKCBJECWMTR-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.23
Rot. Bonds9

About 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443693) has the molecular formula C18H18N6O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443693
Molecular FormulaC18H18N6O4S2
Molecular Weight446.51 g/mol
Exact Mass446.08
IUPAC Name1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCCSc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2ccn3cnnc3c2)c1
InChIInChI=1S/C18H18N6O4S2/c25-3-4-29-12-6-15(28-11-1-2-24-10-20-23-16(24)5-11)17(19-7-12)22-18-21-13(9-30-18)14(27)8-26/h1-2,5-7,9-10,14,25-27H,3-4,8H2,(H,19,21,22)
InChIKeyPPMRKCBJECWMTR-UHFFFAOYSA-N
XLogP2.23
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443693) is 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCCSc1cnc(Nc2nc(C(O)CO)cs2)c(Oc2ccn3cnnc3c2)c1.
What is the InChIKey of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is PPMRKCBJECWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S2/c25-3-4-29-12-6-15(28-11-1-2-24-10-20-23-16(24)5-11)17(19-7-12)22-18-21-13(9-30-18)14(27)8-26/h1-2,5-7,9-10,14,25-27H,3-4,8H2,(H,19,21,22).
What are the key properties of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 446.51 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).