6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

C19H26BrN3O3S — CID 67718516

About 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 67718516) has the molecular formula C19H26BrN3O3S and a molecular weight of 456.41 g/mol. Its IUPAC name is 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

• Compound Name: 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
• PubChem CID: 67718516
• Molecular Formula: C19H26BrN3O3S
• Molecular Weight: 456.41 g/mol
• Exact Mass: 455.09
• IUPAC Name: 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
• SMILES: O=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCCCCO)CC1
• InChI: InChI=1S/C19H26BrN3O3S/c20-15-11-16-18(21-12-15)27-19(26)23(16)13-17(25)22-8-6-14(7-9-22)5-3-1-2-4-10-24/h11-12,14,24H,1-10,13H2
• InChIKey: BYBKPTDKZACQQD-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?

The IUPAC name of 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 67718516) is 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

What is the SMILES notation for 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?

The canonical SMILES for 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is O=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCCCCO)CC1.

What is the InChIKey of 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?

The InChIKey is BYBKPTDKZACQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O3S/c20-15-11-16-18(21-12-15)27-19(26)23(16)13-17(25)22-8-6-14(7-9-22)5-3-1-2-4-10-24/h11-12,14,24H,1-10,13H2.

What are the key properties of 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?

6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 456.41 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 67718516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).