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

C23H21F2N3O5S — CID 71217904

IUPACmethyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[4,5-b]pyridin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1nsc2cc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C23H21F2N3O5S/c1-32-15-11-16-18(19(27-34-16)20(29)22(31)33-2)26-17(15)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
InChIKeyCQUARWNYGVKALA-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[4,5-b]pyridin-3-yl]-2-oxoacetate

methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[4,5-b]pyridin-3-yl]-2-oxoacetate (PubChem CID 71217904) 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[4,5-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[4,5-b]pyridin-3-yl]-2-oxoacetate
PubChem CID71217904
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[4,5-b]pyridin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1nsc2cc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C23H21F2N3O5S/c1-32-15-11-16-18(19(27-34-16)20(29)22(31)33-2)26-17(15)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
InChIKeyCQUARWNYGVKALA-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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Related Compounds

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
methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2-oxoacetate
CID 71218138
methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate
CID 143403032
methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6H-pyrrolo[3,4-b]pyridin-5-yl]-2-oxoacetate
CID 143402863
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463
[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 46321793
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-[1,2]thiazolo[3,4-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 89382443
methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate
CID 166293384
(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(6-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 155062442
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 3916924
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7539147
[2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42829416

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[4,5-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[4,5-b]pyridin-3-yl]-2-oxoacetate (CID 71217904) is methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[4,5-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[4,5-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[4,5-b]pyridin-3-yl]-2-oxoacetate is COC(=O)C(=O)c1nsc2cc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)nc12.
What is the InChIKey of methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[4,5-b]pyridin-3-yl]-2-oxoacetate?
The InChIKey is CQUARWNYGVKALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5S/c1-32-15-11-16-18(19(27-34-16)20(29)22(31)33-2)26-17(15)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[4,5-b]pyridin-3-yl]-2-oxoacetate?
methyl 2-[5-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-[1,2]thiazolo[4,5-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[4,5-b]pyridin-3-yl]-2-oxoacetate is sourced from PubChem (CID 71217904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).