4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid

C21H23F2N3O5S — CID 167512997

IUPAC4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CC(Oc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C1
InChIInChI=1S/C21H23F2N3O5S/c22-15-2-1-14(16-11-32-21(25-16)26-5-7-30-8-6-26)20(19(15)23)31-13-9-12(10-13)24-17(27)3-4-18(28)29/h1-2,11-13H,3-10H2,(H,24,27)(H,28,29)
InChIKeyBFGKWOZTBNXQAX-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.82
Rot. Bonds8

About 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid

4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid (PubChem CID 167512997) has the molecular formula C21H23F2N3O5S and a molecular weight of 467.49 g/mol. Its IUPAC name is 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid
PubChem CID167512997
Molecular FormulaC21H23F2N3O5S
Molecular Weight467.49 g/mol
Exact Mass467.13
IUPAC Name4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CC(Oc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C1
InChIInChI=1S/C21H23F2N3O5S/c22-15-2-1-14(16-11-32-21(25-16)26-5-7-30-8-6-26)20(19(15)23)31-13-9-12(10-13)24-17(27)3-4-18(28)29/h1-2,11-13H,3-10H2,(H,24,27)(H,28,29)
InChIKeyBFGKWOZTBNXQAX-UHFFFAOYSA-N
XLogP2.82
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]piperidin-4-yl]acetamide;hydrochloride
CID 172547175
N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
CID 172547183
2-[2-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbamate
CID 155011874
tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate
CID 171565050
2-[2-[2-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 166755042
6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate
CID 175187545
[1-[6-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]pyridazin-3-yl]piperidin-4-yl]methanol
CID 167513301
4-[4-[2-(6-chloropyridazin-3-yl)oxy-3,4-difluorophenyl]-1,3-thiazol-2-yl]morpholine
CID 167513296
2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetic acid
CID 162360505
9-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]nonanoic acid
CID 171565171
3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride
CID 155011869
(2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167513061

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid (CID 167512997) is 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CC(Oc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C1.
What is the InChIKey of 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid?
The InChIKey is BFGKWOZTBNXQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O5S/c22-15-2-1-14(16-11-32-21(25-16)26-5-7-30-8-6-26)20(19(15)23)31-13-9-12(10-13)24-17(27)3-4-18(28)29/h1-2,11-13H,3-10H2,(H,24,27)(H,28,29).
What are the key properties of 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid?
4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid has a molecular weight of 467.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167512997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).