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

C21H24N4O4S2 — CID 59443708

IUPAC1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCCSc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1
InChIInChI=1S/C21H24N4O4S2/c26-7-8-30-13-9-19(29-18-5-1-4-15-14(18)3-2-6-22-15)20(23-10-13)25-21-24-16(12-31-21)17(28)11-27/h2-3,6,9-10,12,17-18,26-28H,1,4-5,7-8,11H2,(H,23,24,25)
InChIKeyCKCVSFBRIGATEL-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.24
Rot. Bonds9

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

1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443708) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[2-[[5-(2-hydroxyethylsulfanyl)-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-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443708
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCCSc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1
InChIInChI=1S/C21H24N4O4S2/c26-7-8-30-13-9-19(29-18-5-1-4-15-14(18)3-2-6-22-15)20(23-10-13)25-21-24-16(12-31-21)17(28)11-27/h2-3,6,9-10,12,17-18,26-28H,1,4-5,7-8,11H2,(H,23,24,25)
InChIKeyCKCVSFBRIGATEL-UHFFFAOYSA-N
XLogP3.24
TPSA120.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[5-(2-hydroxyethylsulfanyl)-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-(2-hydroxyethylsulfanyl)-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-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443708) is 1-[2-[[5-(2-hydroxyethylsulfanyl)-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-(2-hydroxyethylsulfanyl)-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-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCCSc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncccc32)c1.
What is the InChIKey of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is CKCVSFBRIGATEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c26-7-8-30-13-9-19(29-18-5-1-4-15-14(18)3-2-6-22-15)20(23-10-13)25-21-24-16(12-31-21)17(28)11-27/h2-3,6,9-10,12,17-18,26-28H,1,4-5,7-8,11H2,(H,23,24,25).
What are the key properties of 1-[2-[[5-(2-hydroxyethylsulfanyl)-3-(5,6,7,8-tetrahydroquinolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(2-hydroxyethylsulfanyl)-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 460.58 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(2-hydroxyethylsulfanyl)-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 59443708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).