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

C21H30BrClN4O2S — CID 67721223

IUPAC6-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
SMILESC=CCN(C)CCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1.Cl
InChIInChI=1S/C21H29BrN4O2S.ClH/c1-3-9-24(2)10-5-4-6-16-7-11-25(12-8-16)19(27)15-26-18-13-17(22)14-23-20(18)29-21(26)28;/h3,13-14,16H,1,4-12,15H2,2H3;1H
InChIKeyUCAQJDDHTVVXNI-UHFFFAOYSA-N
MW517.92 g/mol
LogP4.17
Rot. Bonds9

About 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

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 (PubChem CID 67721223) has the molecular formula C21H30BrClN4O2S and a molecular weight of 517.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID67721223
Molecular FormulaC21H30BrClN4O2S
Molecular Weight517.92 g/mol
Exact Mass516.10
IUPAC Name6-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
SMILESC=CCN(C)CCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1.Cl
InChIInChI=1S/C21H29BrN4O2S.ClH/c1-3-9-24(2)10-5-4-6-16-7-11-25(12-8-16)19(27)15-26-18-13-17(22)14-23-20(18)29-21(26)28;/h3,13-14,16H,1,4-12,15H2,2H3;1H
InChIKeyUCAQJDDHTVVXNI-UHFFFAOYSA-N
XLogP4.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
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-[4-[4-[methyl(prop-2-enyl)amino]butyl]piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one;hydrochloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(C)CCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1.Cl.
What is the InChIKey of 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?
The InChIKey is UCAQJDDHTVVXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2S.ClH/c1-3-9-24(2)10-5-4-6-16-7-11-25(12-8-16)19(27)15-26-18-13-17(22)14-23-20(18)29-21(26)28;/h3,13-14,16H,1,4-12,15H2,2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 517.92 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67721223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).