1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone

C24H28N4OS — CID 45482714

IUPAC1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1
InChIInChI=1S/C24H28N4OS/c1-17(29)18-6-5-7-19(14-18)20-15-22-23(25-16-20)26-24(30-22)28-12-8-21(9-13-28)27-10-3-2-4-11-27/h5-7,14-16,21H,2-4,8-13H2,1H3
InChIKeyMRAZONMUKFSBSR-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.02
Rot. Bonds4

About 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone

1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone (PubChem CID 45482714) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone
PubChem CID45482714
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1
InChIInChI=1S/C24H28N4OS/c1-17(29)18-6-5-7-19(14-18)20-15-22-23(25-16-20)26-24(30-22)28-12-8-21(9-13-28)27-10-3-2-4-11-27/h5-7,14-16,21H,2-4,8-13H2,1H3
InChIKeyMRAZONMUKFSBSR-UHFFFAOYSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone (CID 45482714) is 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1.
What is the InChIKey of 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone?
The InChIKey is MRAZONMUKFSBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17(29)18-6-5-7-19(14-18)20-15-22-23(25-16-20)26-24(30-22)28-12-8-21(9-13-28)27-10-3-2-4-11-27/h5-7,14-16,21H,2-4,8-13H2,1H3.
What are the key properties of 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone?
1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone has a molecular weight of 420.58 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone is sourced from PubChem (CID 45482714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).