2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine

C25H28N6OS — CID 131998369

IUPAC2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCc1cnc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccc(C)nc5)nc4s3)CC2)nc1
InChIInChI=1S/C25H28N6OS/c1-4-18-13-27-24(28-14-18)31-11-9-19(10-12-31)17(3)32-25-30-22-8-7-21(29-23(22)33-25)20-6-5-16(2)26-15-20/h5-8,13-15,17,19H,4,9-12H2,1-3H3/t17-/m0/s1
InChIKeyRWBYFLCIUDPHIN-KRWDZBQOSA-N
MW460.61 g/mol
LogP5.10
Rot. Bonds6

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

2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 131998369) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID131998369
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCc1cnc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccc(C)nc5)nc4s3)CC2)nc1
InChIInChI=1S/C25H28N6OS/c1-4-18-13-27-24(28-14-18)31-11-9-19(10-12-31)17(3)32-25-30-22-8-7-21(29-23(22)33-25)20-6-5-16(2)26-15-20/h5-8,13-15,17,19H,4,9-12H2,1-3H3/t17-/m0/s1
InChIKeyRWBYFLCIUDPHIN-KRWDZBQOSA-N
XLogP5.10
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine (CID 131998369) is 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine is CCc1cnc(N2CCC([C@H](C)Oc3nc4ccc(-c5ccc(C)nc5)nc4s3)CC2)nc1.
What is the InChIKey of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is RWBYFLCIUDPHIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-4-18-13-27-24(28-14-18)31-11-9-19(10-12-31)17(3)32-25-30-22-8-7-21(29-23(22)33-25)20-6-5-16(2)26-15-20/h5-8,13-15,17,19H,4,9-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine?
2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 460.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 131998369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).