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

C21H29BrN4O2S — CID 67721224

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
SMILESC=CCN(C)CCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C21H29BrN4O2S/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
InChIKeyPMNAPBVXFNRVFR-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.75
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

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 (PubChem CID 67721224) has the molecular formula C21H29BrN4O2S and a molecular weight of 481.46 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.

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
PubChem CID67721224
Molecular FormulaC21H29BrN4O2S
Molecular Weight481.46 g/mol
Exact Mass480.12
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
SMILESC=CCN(C)CCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1
InChIInChI=1S/C21H29BrN4O2S/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
InChIKeyPMNAPBVXFNRVFR-UHFFFAOYSA-N
XLogP3.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.75
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?
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 (CID 67721224) 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.
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?
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 is C=CCN(C)CCCCC1CCN(C(=O)Cn2c(=O)sc3ncc(Br)cc32)CC1.
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?
The InChIKey is PMNAPBVXFNRVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2S/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.
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?
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 has a molecular weight of 481.46 g/mol, XLogP of 3.75, 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 is sourced from PubChem (CID 67721224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).