1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C25H25N5O3S2 — CID 59443675

IUPAC1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(SCc3ccccn3)cc2OC2CCCc3ncccc32)n1
InChIInChI=1S/C25H25N5O3S2/c31-13-21(32)20-15-35-25(29-20)30-24-23(33-22-8-3-7-19-18(22)6-4-10-27-19)11-17(12-28-24)34-14-16-5-1-2-9-26-16/h1-2,4-6,9-12,15,21-22,31-32H,3,7-8,13-14H2,(H,28,29,30)
InChIKeyUKZQGWQCWRKSHR-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.85
Rot. Bonds9

About 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443675) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443675
Molecular FormulaC25H25N5O3S2
Molecular Weight507.64 g/mol
Exact Mass507.14
IUPAC Name1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(SCc3ccccn3)cc2OC2CCCc3ncccc32)n1
InChIInChI=1S/C25H25N5O3S2/c31-13-21(32)20-15-35-25(29-20)30-24-23(33-22-8-3-7-19-18(22)6-4-10-27-19)11-17(12-28-24)34-14-16-5-1-2-9-26-16/h1-2,4-6,9-12,15,21-22,31-32H,3,7-8,13-14H2,(H,28,29,30)
InChIKeyUKZQGWQCWRKSHR-UHFFFAOYSA-N
XLogP4.85
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-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-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443675) is 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCC(O)c1csc(Nc2ncc(SCc3ccccn3)cc2OC2CCCc3ncccc32)n1.
What is the InChIKey of 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is UKZQGWQCWRKSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c31-13-21(32)20-15-35-25(29-20)30-24-23(33-22-8-3-7-19-18(22)6-4-10-27-19)11-17(12-28-24)34-14-16-5-1-2-9-26-16/h1-2,4-6,9-12,15,21-22,31-32H,3,7-8,13-14H2,(H,28,29,30).
What are the key properties of 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 507.64 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(pyridin-2-ylmethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).