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;hydrochloride

C21H32BrClN4OS — CID 67721244

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;hydrochloride
SMILESCl.O=C(CCCN1CSc2ncc(Br)cc21)N1CCC(CCC2CCCN2)CC1
InChIInChI=1S/C21H31BrN4OS.ClH/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;1H
InChIKeyDBYPQIGSOSSPHZ-UHFFFAOYSA-N
MW503.94 g/mol
LogP4.69
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;hydrochloride

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;hydrochloride (PubChem CID 67721244) has the molecular formula C21H32BrClN4OS and a molecular weight of 503.94 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;hydrochloride.

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;hydrochloride
PubChem CID67721244
Molecular FormulaC21H32BrClN4OS
Molecular Weight503.94 g/mol
Exact Mass502.12
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;hydrochloride
SMILESCl.O=C(CCCN1CSc2ncc(Br)cc21)N1CCC(CCC2CCCN2)CC1
InChIInChI=1S/C21H31BrN4OS.ClH/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;1H
InChIKeyDBYPQIGSOSSPHZ-UHFFFAOYSA-N
XLogP4.69
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.69
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;hydrochloride with MolForge

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Related Compounds

6-Bromo-1-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 9846714
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
6-Bromo-1-[2-oxo-2-[4-(2-pyrrolidin-2-ylethyl)piperidin-1-yl]ethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67719218
6-Bromo-1-[2-[4-[4-[methyl(prop-2-enyl)amino]butyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one;hydrochloride
CID 67721223
4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanal;hydrochloride
CID 88383377
2-(6-Bromo-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)-2-[4-[4-(prop-2-enylamino)butyl]piperidin-1-yl]acetaldehyde
CID 88383482
2-(7-bromo-2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)-N-(cyclohexylmethyl)acetamide
CID 155298436
6-Bromo-1-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 10971984
6-Bromo-1-[2-[4-[4-[methyl(prop-2-enyl)amino]butyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 67721224
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
4-(6-bromo-2H-[1,3]thiazolo[5,4-b]pyridin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanal
CID 88383378

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;hydrochloride?
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;hydrochloride (CID 67721244) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DBYPQIGSOSSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4OS.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 503.94 g/mol, XLogP of 4.69, 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;hydrochloride is sourced from PubChem (CID 67721244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).