methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C27H28FN5O3S — CID 53246949

IUPACmethyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CCc4nc(-c5ccc(F)cc5)sc4C2)C3)nc1
InChIInChI=1S/C27H28FN5O3S/c1-36-27(35)18-4-9-24(29-12-18)33-20-7-8-21(33)14-31(13-20)16-25(34)32-11-10-22-23(15-32)37-26(30-22)17-2-5-19(28)6-3-17/h2-6,9,12,20-21H,7-8,10-11,13-16H2,1H3
InChIKeyYEGKZAGSUBKKSP-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.37
Rot. Bonds5

About methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 53246949) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
PubChem CID53246949
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Namemethyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CCc4nc(-c5ccc(F)cc5)sc4C2)C3)nc1
InChIInChI=1S/C27H28FN5O3S/c1-36-27(35)18-4-9-24(29-12-18)33-20-7-8-21(33)14-31(13-20)16-25(34)32-11-10-22-23(15-32)37-26(30-22)17-2-5-19(28)6-3-17/h2-6,9,12,20-21H,7-8,10-11,13-16H2,1H3
InChIKeyYEGKZAGSUBKKSP-UHFFFAOYSA-N
XLogP3.37
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 53246949) is methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CCc4nc(-c5ccc(F)cc5)sc4C2)C3)nc1.
What is the InChIKey of methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The InChIKey is YEGKZAGSUBKKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-36-27(35)18-4-9-24(29-12-18)33-20-7-8-21(33)14-31(13-20)16-25(34)32-11-10-22-23(15-32)37-26(30-22)17-2-5-19(28)6-3-17/h2-6,9,12,20-21H,7-8,10-11,13-16H2,1H3.
What are the key properties of methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 53246949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).