methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate

C28H26FN3O2S — CID 67111587

IUPACmethyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CCc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C28H26FN3O2S/c1-34-27(33)19-16-32(17-19)14-11-18-7-8-21(22(29)15-18)25-30-23-9-10-24(31-26(23)35-25)28(12-13-28)20-5-3-2-4-6-20/h2-10,15,19H,11-14,16-17H2,1H3
InChIKeyVJCJXSGZIPRDQG-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.22
Rot. Bonds7

About methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate

methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate (PubChem CID 67111587) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate
PubChem CID67111587
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC Namemethyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CCc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C28H26FN3O2S/c1-34-27(33)19-16-32(17-19)14-11-18-7-8-21(22(29)15-18)25-30-23-9-10-24(31-26(23)35-25)28(12-13-28)20-5-3-2-4-6-20/h2-10,15,19H,11-14,16-17H2,1H3
InChIKeyVJCJXSGZIPRDQG-UHFFFAOYSA-N
XLogP5.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate (CID 67111587) is methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate is COC(=O)C1CN(CCc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1.
What is the InChIKey of methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate?
The InChIKey is VJCJXSGZIPRDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-34-27(33)19-16-32(17-19)14-11-18-7-8-21(22(29)15-18)25-30-23-9-10-24(31-26(23)35-25)28(12-13-28)20-5-3-2-4-6-20/h2-10,15,19H,11-14,16-17H2,1H3.
What are the key properties of methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate?
methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate is sourced from PubChem (CID 67111587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).