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

C20H22BrN5OS — CID 131985240

IUPAC5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
SMILESCC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C3CC3)cn2)CC1
InChIInChI=1S/C20H22BrN5OS/c1-12(27-20-24-16-4-5-17(21)25-18(16)28-20)13-6-8-26(9-7-13)19-22-10-15(11-23-19)14-2-3-14/h4-5,10-14H,2-3,6-9H2,1H3
InChIKeyJUSKSRNNMWKAKD-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.81
Rot. Bonds5

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

5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 131985240) has the molecular formula C20H22BrN5OS and a molecular weight of 460.40 g/mol. Its IUPAC name is 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID131985240
Molecular FormulaC20H22BrN5OS
Molecular Weight460.40 g/mol
Exact Mass459.07
IUPAC Name5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
SMILESCC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C3CC3)cn2)CC1
InChIInChI=1S/C20H22BrN5OS/c1-12(27-20-24-16-4-5-17(21)25-18(16)28-20)13-6-8-26(9-7-13)19-22-10-15(11-23-19)14-2-3-14/h4-5,10-14H,2-3,6-9H2,1H3
InChIKeyJUSKSRNNMWKAKD-UHFFFAOYSA-N
XLogP4.81
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (CID 131985240) is 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is CC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C3CC3)cn2)CC1.
What is the InChIKey of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is JUSKSRNNMWKAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5OS/c1-12(27-20-24-16-4-5-17(21)25-18(16)28-20)13-6-8-26(9-7-13)19-22-10-15(11-23-19)14-2-3-14/h4-5,10-14H,2-3,6-9H2,1H3.
What are the key properties of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 460.40 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 131985240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).