methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C26H23BrN4O3S — CID 66571897

IUPACmethyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(-c3cn(CC4CC4)nn3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21
InChIInChI=1S/C26H23BrN4O3S/c1-34-26(33)21-14-35-25-22(20-13-30(29-28-20)12-15-9-10-15)19(23(27)24(32)31(21)25)11-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,13,15,21H,9-12,14H2,1H3/t21-/m0/s1
InChIKeyCQOBZYJRCBJHQN-NRFANRHFSA-N
MW551.47 g/mol
LogP4.84
Rot. Bonds6

About methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 66571897) has the molecular formula C26H23BrN4O3S and a molecular weight of 551.47 g/mol. Its IUPAC name is methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID66571897
Molecular FormulaC26H23BrN4O3S
Molecular Weight551.47 g/mol
Exact Mass550.07
IUPAC Namemethyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(-c3cn(CC4CC4)nn3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21
InChIInChI=1S/C26H23BrN4O3S/c1-34-26(33)21-14-35-25-22(20-13-30(29-28-20)12-15-9-10-15)19(23(27)24(32)31(21)25)11-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,13,15,21H,9-12,14H2,1H3/t21-/m0/s1
InChIKeyCQOBZYJRCBJHQN-NRFANRHFSA-N
XLogP4.84
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 66571897) is methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)[C@@H]1CSc2c(-c3cn(CC4CC4)nn3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21.
What is the InChIKey of methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is CQOBZYJRCBJHQN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23BrN4O3S/c1-34-26(33)21-14-35-25-22(20-13-30(29-28-20)12-15-9-10-15)19(23(27)24(32)31(21)25)11-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,13,15,21H,9-12,14H2,1H3/t21-/m0/s1.
What are the key properties of methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 551.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-bromo-8-[1-(cyclopropylmethyl)triazol-4-yl]-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 66571897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).