1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C28H26FN3O2S — CID 44600642

IUPAC1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCCC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C28H26FN3O2S/c29-22-14-18(15-32-16-19(17-32)27(33)34)8-9-21(22)25-30-23-10-11-24(31-26(23)35-25)28(12-4-5-13-28)20-6-2-1-3-7-20/h1-3,6-11,14,19H,4-5,12-13,15-17H2,(H,33,34)
InChIKeyXOISWOAQHPFMSU-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.87
Rot. Bonds6

About 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 44600642) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID44600642
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC Name1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCCC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C28H26FN3O2S/c29-22-14-18(15-32-16-19(17-32)27(33)34)8-9-21(22)25-30-23-10-11-24(31-26(23)35-25)28(12-4-5-13-28)20-6-2-1-3-7-20/h1-3,6-11,14,19H,4-5,12-13,15-17H2,(H,33,34)
InChIKeyXOISWOAQHPFMSU-UHFFFAOYSA-N
XLogP5.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 44600642) is 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCCC5)nc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XOISWOAQHPFMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c29-22-14-18(15-32-16-19(17-32)27(33)34)8-9-21(22)25-30-23-10-11-24(31-26(23)35-25)28(12-4-5-13-28)20-6-2-1-3-7-20/h1-3,6-11,14,19H,4-5,12-13,15-17H2,(H,33,34).
What are the key properties of 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-(1-phenylcyclopentyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44600642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).