2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine

C26H28N6OS2 — CID 131985311

IUPAC2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5ncc(C6CC6)cn5)CC4)sc3n2)cn1
InChIInChI=1S/C26H28N6OS2/c1-16(17-9-11-32(12-10-17)25-28-14-20(15-29-25)18-3-4-18)33-26-31-22-7-6-21(30-24(22)35-26)19-5-8-23(34-2)27-13-19/h5-8,13-18H,3-4,9-12H2,1-2H3
InChIKeySGSQYWOHITWVQV-UHFFFAOYSA-N
MW504.69 g/mol
LogP5.83
Rot. Bonds7

About 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine

2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 131985311) has the molecular formula C26H28N6OS2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID131985311
Molecular FormulaC26H28N6OS2
Molecular Weight504.69 g/mol
Exact Mass504.18
IUPAC Name2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5ncc(C6CC6)cn5)CC4)sc3n2)cn1
InChIInChI=1S/C26H28N6OS2/c1-16(17-9-11-32(12-10-17)25-28-14-20(15-29-25)18-3-4-18)33-26-31-22-7-6-21(30-24(22)35-26)19-5-8-23(34-2)27-13-19/h5-8,13-18H,3-4,9-12H2,1-2H3
InChIKeySGSQYWOHITWVQV-UHFFFAOYSA-N
XLogP5.83
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine (CID 131985311) is 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine is CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5ncc(C6CC6)cn5)CC4)sc3n2)cn1.
What is the InChIKey of 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is SGSQYWOHITWVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS2/c1-16(17-9-11-32(12-10-17)25-28-14-20(15-29-25)18-3-4-18)33-26-31-22-7-6-21(30-24(22)35-26)19-5-8-23(34-2)27-13-19/h5-8,13-18H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 504.69 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 131985311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).