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

C17H22BrN3O3S — CID 67718578

IUPAC6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCCO)CC1
InChIInChI=1S/C17H22BrN3O3S/c18-13-9-14-16(19-10-13)25-17(24)21(14)11-15(23)20-6-4-12(5-7-20)3-1-2-8-22/h9-10,12,22H,1-8,11H2
InChIKeyUIPSBYIQNGGJDA-UHFFFAOYSA-N
MW428.35 g/mol
LogP2.62
Rot. Bonds6

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

6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 67718578) has the molecular formula C17H22BrN3O3S and a molecular weight of 428.35 g/mol. Its IUPAC name is 6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID67718578
Molecular FormulaC17H22BrN3O3S
Molecular Weight428.35 g/mol
Exact Mass427.06
IUPAC Name6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCCO)CC1
InChIInChI=1S/C17H22BrN3O3S/c18-13-9-14-16(19-10-13)25-17(24)21(14)11-15(23)20-6-4-12(5-7-20)3-1-2-8-22/h9-10,12,22H,1-8,11H2
InChIKeyUIPSBYIQNGGJDA-UHFFFAOYSA-N
XLogP2.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-1-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 9846714
6-Bromo-1-[2-oxo-2-[4-[4-(prop-2-enylamino)butyl]piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 15388883
6-Bromo-1-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 15388888
2-[1-[2-(6-Bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate
CID 15388891
6-Chloro-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67718351
6-Bromo-1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67718401
6-Bromo-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67718516
6-Chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67719042
6-Bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67719096
6-Bromo-1-[2-oxo-2-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67719218
6-Chloro-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67721196
6-Bromo-1-[2-[4-[4-[methyl(prop-2-enyl)amino]butyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one;hydrochloride
CID 67721223

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 67718578) is 6-bromo-1-[2-[4-(4-hydroxybutyl)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-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is O=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCCO)CC1.
What is the InChIKey of 6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is UIPSBYIQNGGJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3S/c18-13-9-14-16(19-10-13)25-17(24)21(14)11-15(23)20-6-4-12(5-7-20)3-1-2-8-22/h9-10,12,22H,1-8,11H2.
What are the key properties of 6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
6-bromo-1-[2-[4-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 428.35 g/mol, XLogP of 2.62, 6 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-(4-hydroxybutyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 67718578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).