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

C20H27BrN4O2S — CID 15388883

IUPAC6-bromo-1-[2-oxo-2-[4-[4-(prop-2-enylamino)butyl]piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESC=CCNCCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C20H27BrN4O2S/c1-2-8-22-9-4-3-5-15-6-10-24(11-7-15)18(26)14-25-17-12-16(21)13-23-19(17)28-20(25)27/h2,12-13,15,22H,1,3-11,14H2
InChIKeyIFOLUBXYZPMDAD-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.40
Rot. Bonds9

About 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

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 (PubChem CID 15388883) has the molecular formula C20H27BrN4O2S and a molecular weight of 467.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-bromo-1-[2-oxo-2-[4-[4-(prop-2-enylamino)butyl]piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID15388883
Molecular FormulaC20H27BrN4O2S
Molecular Weight467.43 g/mol
Exact Mass466.10
IUPAC Name6-bromo-1-[2-oxo-2-[4-[4-(prop-2-enylamino)butyl]piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESC=CCNCCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C20H27BrN4O2S/c1-2-8-22-9-4-3-5-15-6-10-24(11-7-15)18(26)14-25-17-12-16(21)13-23-19(17)28-20(25)27/h2,12-13,15,22H,1,3-11,14H2
InChIKeyIFOLUBXYZPMDAD-UHFFFAOYSA-N
XLogP3.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNCCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1.
What is the InChIKey of 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?
The InChIKey is IFOLUBXYZPMDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O2S/c1-2-8-22-9-4-3-5-15-6-10-24(11-7-15)18(26)14-25-17-12-16(21)13-23-19(17)28-20(25)27/h2,12-13,15,22H,1,3-11,14H2.
What are the key properties of 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?
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 has a molecular weight of 467.43 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15388883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).