3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid

C27H23FN2O2S — CID 171750231

IUPAC3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(CNc2nc(-c3ccc(-c4ccc(F)cc4)cc3)c(-c3ccccc3)s2)C1
InChIInChI=1S/C27H23FN2O2S/c28-23-12-10-19(11-13-23)18-6-8-20(9-7-18)24-25(21-4-2-1-3-5-21)33-27(30-24)29-16-17-14-22(15-17)26(31)32/h1-13,17,22H,14-16H2,(H,29,30)(H,31,32)
InChIKeyOZCRGYUONGHQNW-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.81
Rot. Bonds7

About 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid

3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 171750231) has the molecular formula C27H23FN2O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID171750231
Molecular FormulaC27H23FN2O2S
Molecular Weight458.56 g/mol
Exact Mass458.15
IUPAC Name3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(CNc2nc(-c3ccc(-c4ccc(F)cc4)cc3)c(-c3ccccc3)s2)C1
InChIInChI=1S/C27H23FN2O2S/c28-23-12-10-19(11-13-23)18-6-8-20(9-7-18)24-25(21-4-2-1-3-5-21)33-27(30-24)29-16-17-14-22(15-17)26(31)32/h1-13,17,22H,14-16H2,(H,29,30)(H,31,32)
InChIKeyOZCRGYUONGHQNW-UHFFFAOYSA-N
XLogP6.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(Biphenyl-4-yl)-2-(phenylamino)thiazol-5-yl)acetic acid
CID 46230289
3-[Benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849398
2-[4-(4-Fluorophenyl)-2-(2-phenylethylamino)-1,3-thiazol-5-yl]acetic acid
CID 8195241
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 155555974
3-[Benzyl-[4-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 166023314
[2-[(2-Fluorophenyl)amino]-4-(4-isopropylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342304
6-{[4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 4415906
3-[4-[1-(3-Fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid
CID 19785572
(4-{4-[2-(3-Fluorophenylamino)-thiazol-4-yl]-phenyl}-cyclohexyl)-acetic acid
CID 24937517
2-[4-[4-[2-(3-Fluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]acetic acid
CID 24937520
2-[4-[4-[2-[2-(Trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid
CID 25127103
2-[4-[4-[2-[3-(Trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]cyclohexyl]acetic acid
CID 25127428

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid (CID 171750231) is 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(CNc2nc(-c3ccc(-c4ccc(F)cc4)cc3)c(-c3ccccc3)s2)C1.
What is the InChIKey of 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is OZCRGYUONGHQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2S/c28-23-12-10-19(11-13-23)18-6-8-20(9-7-18)24-25(21-4-2-1-3-5-21)33-27(30-24)29-16-17-14-22(15-17)26(31)32/h1-13,17,22H,14-16H2,(H,29,30)(H,31,32).
What are the key properties of 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?
3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171750231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).