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

C16H20BrN3O3S — CID 67719096

IUPAC6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCO)CC1
InChIInChI=1S/C16H20BrN3O3S/c17-12-8-13-15(18-9-12)24-16(23)20(13)10-14(22)19-5-3-11(4-6-19)2-1-7-21/h8-9,11,21H,1-7,10H2
InChIKeyDBNYIAFZOHCXTC-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.23
Rot. Bonds5

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

6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 67719096) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is 6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID67719096
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCO)CC1
InChIInChI=1S/C16H20BrN3O3S/c17-12-8-13-15(18-9-12)24-16(23)20(13)10-14(22)19-5-3-11(4-6-19)2-1-7-21/h8-9,11,21H,1-7,10H2
InChIKeyDBNYIAFZOHCXTC-UHFFFAOYSA-N
XLogP2.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 67719096) is 6-bromo-1-[2-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is O=C(Cn1c(=O)sc2ncc(Br)cc21)N1CCC(CCCO)CC1.
What is the InChIKey of 6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is DBNYIAFZOHCXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c17-12-8-13-15(18-9-12)24-16(23)20(13)10-14(22)19-5-3-11(4-6-19)2-1-7-21/h8-9,11,21H,1-7,10H2.
What are the key properties of 6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
6-bromo-1-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 414.33 g/mol, XLogP of 2.23, 5 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-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 67719096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).