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

C23H22N6O3S2 — CID 59443733

IUPAC1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(Sc3ccccn3)cc2OC2CCCc3ncncc32)n1
InChIInChI=1S/C23H22N6O3S2/c30-11-18(31)17-12-33-23(28-17)29-22-20(8-14(9-26-22)34-21-6-1-2-7-25-21)32-19-5-3-4-16-15(19)10-24-13-27-16/h1-2,6-10,12-13,18-19,30-31H,3-5,11H2,(H,26,28,29)
InChIKeyFMYGKVHSSALUOY-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.10
Rot. Bonds8

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

1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443733) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443733
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC Name1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(Sc3ccccn3)cc2OC2CCCc3ncncc32)n1
InChIInChI=1S/C23H22N6O3S2/c30-11-18(31)17-12-33-23(28-17)29-22-20(8-14(9-26-22)34-21-6-1-2-7-25-21)32-19-5-3-4-16-15(19)10-24-13-27-16/h1-2,6-10,12-13,18-19,30-31H,3-5,11H2,(H,26,28,29)
InChIKeyFMYGKVHSSALUOY-UHFFFAOYSA-N
XLogP4.10
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-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-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443733) is 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-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-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCC(O)c1csc(Nc2ncc(Sc3ccccn3)cc2OC2CCCc3ncncc32)n1.
What is the InChIKey of 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is FMYGKVHSSALUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c30-11-18(31)17-12-33-23(28-17)29-22-20(8-14(9-26-22)34-21-6-1-2-7-25-21)32-19-5-3-4-16-15(19)10-24-13-27-16/h1-2,6-10,12-13,18-19,30-31H,3-5,11H2,(H,26,28,29).
What are the key properties of 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 494.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-pyridin-2-ylsulfanyl-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).