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

C25H26N6O3S2 — CID 59443716

IUPAC1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCC(Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncncc32)c1)c1ccccn1
InChIInChI=1S/C25H26N6O3S2/c1-15(18-5-2-3-8-27-18)36-16-9-23(34-22-7-4-6-19-17(22)11-26-14-29-19)24(28-10-16)31-25-30-20(13-35-25)21(33)12-32/h2-3,5,8-11,13-15,21-22,32-33H,4,6-7,12H2,1H3,(H,28,30,31)
InChIKeyMUECBYHZYSBMGK-UHFFFAOYSA-N
MW522.66 g/mol
LogP4.80
Rot. Bonds9

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

1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443716) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443716
Molecular FormulaC25H26N6O3S2
Molecular Weight522.66 g/mol
Exact Mass522.15
IUPAC Name1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESCC(Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncncc32)c1)c1ccccn1
InChIInChI=1S/C25H26N6O3S2/c1-15(18-5-2-3-8-27-18)36-16-9-23(34-22-7-4-6-19-17(22)11-26-14-29-19)24(28-10-16)31-25-30-20(13-35-25)21(33)12-32/h2-3,5,8-11,13-15,21-22,32-33H,4,6-7,12H2,1H3,(H,28,30,31)
InChIKeyMUECBYHZYSBMGK-UHFFFAOYSA-N
XLogP4.80
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443716) is 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-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-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is CC(Sc1cnc(Nc2nc(C(O)CO)cs2)c(OC2CCCc3ncncc32)c1)c1ccccn1.
What is the InChIKey of 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is MUECBYHZYSBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-15(18-5-2-3-8-27-18)36-16-9-23(34-22-7-4-6-19-17(22)11-26-14-29-19)24(28-10-16)31-25-30-20(13-35-25)21(33)12-32/h2-3,5,8-11,13-15,21-22,32-33H,4,6-7,12H2,1H3,(H,28,30,31).
What are the key properties of 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-3-(5,6,7,8-tetrahydroquinazolin-5-yloxy)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-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 522.66 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(1-pyridin-2-ylethylsulfanyl)-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 59443716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).