[4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid

C20H22F3N5O4S — CID 68716377

IUPAC[4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)N1CCSC1C(=O)NCCc1cnc[nH]1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H22F3N5O4S/c21-14-8-16(23)15(22)6-11(14)5-13(27-20(31)32)7-17(29)28-3-4-33-19(28)18(30)25-2-1-12-9-24-10-26-12/h6,8-10,13,19,27H,1-5,7H2,(H,24,26)(H,25,30)(H,31,32)
InChIKeyQRAGFLXIYRGGSG-UHFFFAOYSA-N
MW485.49 g/mol
LogP1.66
Rot. Bonds9

About [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid

[4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (PubChem CID 68716377) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
PubChem CID68716377
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC Name[4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)N1CCSC1C(=O)NCCc1cnc[nH]1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H22F3N5O4S/c21-14-8-16(23)15(22)6-11(14)5-13(27-20(31)32)7-17(29)28-3-4-33-19(28)18(30)25-2-1-12-9-24-10-26-12/h6,8-10,13,19,27H,1-5,7H2,(H,24,26)(H,25,30)(H,31,32)
InChIKeyQRAGFLXIYRGGSG-UHFFFAOYSA-N
XLogP1.66
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide
CID 143724111
2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 67055194
ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate
CID 143724101
2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 25054015
ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate
CID 68713557
ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride
CID 25055307
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate
CID 67055188
ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride
CID 53325324
N-[2-[(1S,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-(1H-imidazol-5-yl)acetamide
CID 24799873
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 65232024
2-[1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 65231671

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
The IUPAC name of [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (CID 68716377) is [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
The canonical SMILES for [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid is O=C(O)NC(CC(=O)N1CCSC1C(=O)NCCc1cnc[nH]1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
The InChIKey is QRAGFLXIYRGGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c21-14-8-16(23)15(22)6-11(14)5-13(27-20(31)32)7-17(29)28-3-4-33-19(28)18(30)25-2-1-12-9-24-10-26-12/h6,8-10,13,19,27H,1-5,7H2,(H,24,26)(H,25,30)(H,31,32).
What are the key properties of [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?
[4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid has a molecular weight of 485.49 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 68716377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).