2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate

C16H20BrN3O5S2 — CID 15388891

IUPAC2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C16H20BrN3O5S2/c1-27(23,24)25-7-4-11-2-5-19(6-3-11)14(21)10-20-13-8-12(17)9-18-15(13)26-16(20)22/h8-9,11H,2-7,10H2,1H3
InChIKeyWGTAIDRFOBGAHR-UHFFFAOYSA-N
MW478.39 g/mol
LogP1.83
Rot. Bonds6

About 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate

2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate (PubChem CID 15388891) has the molecular formula C16H20BrN3O5S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate
PubChem CID15388891
Molecular FormulaC16H20BrN3O5S2
Molecular Weight478.39 g/mol
Exact Mass477.00
IUPAC Name2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C16H20BrN3O5S2/c1-27(23,24)25-7-4-11-2-5-19(6-3-11)14(21)10-20-13-8-12(17)9-18-15(13)26-16(20)22/h8-9,11H,2-7,10H2,1H3
InChIKeyWGTAIDRFOBGAHR-UHFFFAOYSA-N
XLogP1.83
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate (CID 15388891) is 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1.
What is the InChIKey of 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is WGTAIDRFOBGAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O5S2/c1-27(23,24)25-7-4-11-2-5-19(6-3-11)14(21)10-20-13-8-12(17)9-18-15(13)26-16(20)22/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate?
2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 478.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(6-bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)acetyl]piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 15388891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).