N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide

C25H18F4N6OS — CID 155927052

IUPACN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H18F4N6OS/c26-18-3-1-2-16(14-18)20-21(35-12-13-37-24(35)34-20)19-8-9-31-23(33-19)32-11-10-30-22(36)15-4-6-17(7-5-15)25(27,28)29/h1-9,12-14H,10-11H2,(H,30,36)(H,31,32,33)
InChIKeyQTSHUXOHPYIBLP-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.52
Rot. Bonds7

About N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 155927052) has the molecular formula C25H18F4N6OS and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID155927052
Molecular FormulaC25H18F4N6OS
Molecular Weight526.52 g/mol
Exact Mass526.12
IUPAC NameN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H18F4N6OS/c26-18-3-1-2-16(14-18)20-21(35-12-13-37-24(35)34-20)19-8-9-31-23(33-19)32-11-10-30-22(36)15-4-6-17(7-5-15)25(27,28)29/h1-9,12-14H,10-11H2,(H,30,36)(H,31,32,33)
InChIKeyQTSHUXOHPYIBLP-UHFFFAOYSA-N
XLogP5.52
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 155927052) is N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide is O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is QTSHUXOHPYIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6OS/c26-18-3-1-2-16(14-18)20-21(35-12-13-37-24(35)34-20)19-8-9-31-23(33-19)32-11-10-30-22(36)15-4-6-17(7-5-15)25(27,28)29/h1-9,12-14H,10-11H2,(H,30,36)(H,31,32,33).
What are the key properties of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 526.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155927052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).