4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one

C21H31BrN4OS — CID 67721245

IUPAC4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CSc2ncc(Br)cc21)N1CCC(CCC2CCCN2)CC1
InChIInChI=1S/C21H31BrN4OS/c22-17-13-19-21(24-14-17)28-15-26(19)10-2-4-20(27)25-11-7-16(8-12-25)5-6-18-3-1-9-23-18/h13-14,16,18,23H,1-12,15H2
InChIKeyFHAPJHYCNBLBDG-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.26
Rot. Bonds7

About 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one

4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one (PubChem CID 67721245) has the molecular formula C21H31BrN4OS and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one
PubChem CID67721245
Molecular FormulaC21H31BrN4OS
Molecular Weight467.48 g/mol
Exact Mass466.14
IUPAC Name4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CSc2ncc(Br)cc21)N1CCC(CCC2CCCN2)CC1
InChIInChI=1S/C21H31BrN4OS/c22-17-13-19-21(24-14-17)28-15-26(19)10-2-4-20(27)25-11-7-16(8-12-25)5-6-18-3-1-9-23-18/h13-14,16,18,23H,1-12,15H2
InChIKeyFHAPJHYCNBLBDG-UHFFFAOYSA-N
XLogP4.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one (CID 67721245) is 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one is O=C(CCCN1CSc2ncc(Br)cc21)N1CCC(CCC2CCCN2)CC1.
What is the InChIKey of 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one?
The InChIKey is FHAPJHYCNBLBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4OS/c22-17-13-19-21(24-14-17)28-15-26(19)10-2-4-20(27)25-11-7-16(8-12-25)5-6-18-3-1-9-23-18/h13-14,16,18,23H,1-12,15H2.
What are the key properties of 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one?
4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one has a molecular weight of 467.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-1-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 67721245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).