tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate

C26H24FN5O4S — CID 86588076

IUPACtert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1csc(-n2ccnc2)n1
InChIInChI=1S/C26H24FN5O4S/c1-26(2,3)36-25(35)31-19-9-8-16(17-6-4-5-7-18(17)27)12-20(19)29-23(34)13-22(33)21-14-37-24(30-21)32-11-10-28-15-32/h4-12,14-15H,13H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyDQNHERHLARWTKZ-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.69
Rot. Bonds7

About tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate

tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate (PubChem CID 86588076) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate
PubChem CID86588076
Molecular FormulaC26H24FN5O4S
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Nametert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1csc(-n2ccnc2)n1
InChIInChI=1S/C26H24FN5O4S/c1-26(2,3)36-25(35)31-19-9-8-16(17-6-4-5-7-18(17)27)12-20(19)29-23(34)13-22(33)21-14-37-24(30-21)32-11-10-28-15-32/h4-12,14-15H,13H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyDQNHERHLARWTKZ-UHFFFAOYSA-N
XLogP5.69
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588047
[4-(4-fluorophenyl)-2-[[3-[2-(4-methylimidazol-1-yl)-1,3-thiazol-4-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224834
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588025
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-ylphenyl)propanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 91595501
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate
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tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588041
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588072
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate
CID 86758241
tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 86588044
1-(2-imidazol-1-yl-1,3-thiazol-4-yl)ethanone
CID 58654376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate (CID 86588076) is tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1csc(-n2ccnc2)n1.
What is the InChIKey of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate?
The InChIKey is DQNHERHLARWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c1-26(2,3)36-25(35)31-19-9-8-16(17-6-4-5-7-18(17)27)12-20(19)29-23(34)13-22(33)21-14-37-24(30-21)32-11-10-28-15-32/h4-12,14-15H,13H2,1-3H3,(H,29,34)(H,31,35).
What are the key properties of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate?
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate has a molecular weight of 521.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86588076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).