methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate

C23H21F2N3O5S — CID 71218377

IUPACmethyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1nsc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C23H21F2N3O5S/c1-32-19-16(11-15-17(18(29)22(31)33-2)27-34-20(15)26-19)21(30)28-9-7-23(25,8-10-28)12-13-3-5-14(24)6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyXCUMVDBOTRSPGN-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.38
Rot. Bonds6

About methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate

methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate (PubChem CID 71218377) has the molecular formula C23H21F2N3O5S and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate
PubChem CID71218377
Molecular FormulaC23H21F2N3O5S
Molecular Weight489.50 g/mol
Exact Mass489.12
IUPAC Namemethyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1nsc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C23H21F2N3O5S/c1-32-19-16(11-15-17(18(29)22(31)33-2)27-34-20(15)26-19)21(30)28-9-7-23(25,8-10-28)12-13-3-5-14(24)6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyXCUMVDBOTRSPGN-UHFFFAOYSA-N
XLogP3.38
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate (CID 71218377) is methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate is COC(=O)C(=O)c1nsc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate?
The InChIKey is XCUMVDBOTRSPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5S/c1-32-19-16(11-15-17(18(29)22(31)33-2)27-34-20(15)26-19)21(30)28-9-7-23(25,8-10-28)12-13-3-5-14(24)6-4-13/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate?
methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate has a molecular weight of 489.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[5,4-b]pyridin-3-yl]-2-oxoacetate is sourced from PubChem (CID 71218377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).