2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate

C23H23F3N4O3S — CID 123768567

IUPAC2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-23(2,3)30-22(32)33-9-8-20-27-12-19(34-20)13-4-6-14(7-5-13)28-21(31)29-18-11-16(25)15(24)10-17(18)26/h4-7,10-12H,8-9H2,1-3H3,(H,30,32)(H2,28,29,31)
InChIKeyZFKUWDOELWGFDL-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.94
Rot. Bonds6

About 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate

2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate (PubChem CID 123768567) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate
PubChem CID123768567
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-23(2,3)30-22(32)33-9-8-20-27-12-19(34-20)13-4-6-14(7-5-13)28-21(31)29-18-11-16(25)15(24)10-17(18)26/h4-7,10-12H,8-9H2,1-3H3,(H,30,32)(H2,28,29,31)
InChIKeyZFKUWDOELWGFDL-UHFFFAOYSA-N
XLogP5.94
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636976
ethyl N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]pyridin-2-yl]carbamate
CID 149618899
1-Methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]urea
CID 47051066
1-Methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]urea
CID 53527471
(2S)-N-(2-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168290435
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 168292127
(2S)-N-(3-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 168296991
Thiazol-5-ylmethyl (4-((1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)phenyl)carbamate
CID 171824695
US11291655, No L5
CID 137411908
1-[4-[2-(1-Ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 25106845
n-{4-[2-(1-Ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl}-n'-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 25106933
1-(2,5-Difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea
CID 25106934

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate (CID 123768567) is 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1.
What is the InChIKey of 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate?
The InChIKey is ZFKUWDOELWGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-23(2,3)30-22(32)33-9-8-20-27-12-19(34-20)13-4-6-14(7-5-13)28-21(31)29-18-11-16(25)15(24)10-17(18)26/h4-7,10-12H,8-9H2,1-3H3,(H,30,32)(H2,28,29,31).
What are the key properties of 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate?
2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate has a molecular weight of 492.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 123768567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).