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

C27H25FN2O2S — CID 171750236

IUPAC2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(-c2ccc(-c3ccc(F)cc3)cc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C27H25FN2O2S/c1-2-6-22(26(31)32)17-29-27-30-24(25(33-27)21-7-4-3-5-8-21)20-11-9-18(10-12-20)19-13-15-23(28)16-14-19/h3-5,7-16,22H,2,6,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyKKKCMOUWRYKEBV-UHFFFAOYSA-N
MW460.57 g/mol
LogP7.20
Rot. Bonds9

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

2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid (PubChem CID 171750236) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
PubChem CID171750236
Molecular FormulaC27H25FN2O2S
Molecular Weight460.57 g/mol
Exact Mass460.16
IUPAC Name2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(-c2ccc(-c3ccc(F)cc3)cc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C27H25FN2O2S/c1-2-6-22(26(31)32)17-29-27-30-24(25(33-27)21-7-4-3-5-8-21)20-11-9-18(10-12-20)19-13-15-23(28)16-14-19/h3-5,7-16,22H,2,6,17H2,1H3,(H,29,30)(H,31,32)
InChIKeyKKKCMOUWRYKEBV-UHFFFAOYSA-N
XLogP7.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(4-benzylphenyl)-5-phenyl-1,3-thiazol-2-yl]propanamide
CID 23646352
2-(4-(Biphenyl-4-yl)-2-(phenylamino)thiazol-5-yl)acetic acid
CID 46230289
2-[(4,5-Diphenyl-1,3-thiazol-2-yl)amino]acetic acid
CID 134136283
N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
CID 139600209
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
CID 155550463
2-[[[4-(3,4-Dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
CID 156848951
3-[Benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849398
3-[Benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849613
6-({[4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 4440688
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-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide
CID 132941375
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 155547042

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid (CID 171750236) is 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid is CCCC(CNc1nc(-c2ccc(-c3ccc(F)cc3)cc2)c(-c2ccccc2)s1)C(=O)O.
What is the InChIKey of 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The InChIKey is KKKCMOUWRYKEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c1-2-6-22(26(31)32)17-29-27-30-24(25(33-27)21-7-4-3-5-8-21)20-11-9-18(10-12-20)19-13-15-23(28)16-14-19/h3-5,7-16,22H,2,6,17H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid has a molecular weight of 460.57 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid is sourced from PubChem (CID 171750236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).