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

C17H23BrN4O2S — CID 10971984

IUPAC6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESCN(C)CCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C17H23BrN4O2S/c1-20(2)6-3-12-4-7-21(8-5-12)15(23)11-22-14-9-13(18)10-19-16(14)25-17(22)24/h9-10,12H,3-8,11H2,1-2H3
InChIKeyOEDBKPJEOUHPDT-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.41
Rot. Bonds5

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

6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 10971984) has the molecular formula C17H23BrN4O2S and a molecular weight of 427.37 g/mol. Its IUPAC name is 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID10971984
Molecular FormulaC17H23BrN4O2S
Molecular Weight427.37 g/mol
Exact Mass426.07
IUPAC Name6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESCN(C)CCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C17H23BrN4O2S/c1-20(2)6-3-12-4-7-21(8-5-12)15(23)11-22-14-9-13(18)10-19-16(14)25-17(22)24/h9-10,12H,3-8,11H2,1-2H3
InChIKeyOEDBKPJEOUHPDT-UHFFFAOYSA-N
XLogP2.41
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 10971984) is 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is CN(C)CCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1.
What is the InChIKey of 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is OEDBKPJEOUHPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2S/c1-20(2)6-3-12-4-7-21(8-5-12)15(23)11-22-14-9-13(18)10-19-16(14)25-17(22)24/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 427.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 10971984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).