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

C26H21F3N6O2S — CID 56933617

IUPACN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C26H21F3N6O2S/c1-37-19-7-3-4-16(15-19)21-22(35-12-13-38-25(35)34-21)20-8-9-31-24(33-20)32-11-10-30-23(36)17-5-2-6-18(14-17)26(27,28)29/h2-9,12-15H,10-11H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyLECGUSRSXQUMLG-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.39
Rot. Bonds8

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

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 56933617) has the molecular formula C26H21F3N6O2S and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID56933617
Molecular FormulaC26H21F3N6O2S
Molecular Weight538.56 g/mol
Exact Mass538.14
IUPAC NameN-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C26H21F3N6O2S/c1-37-19-7-3-4-16(15-19)21-22(35-12-13-38-25(35)34-21)20-8-9-31-24(33-20)32-11-10-30-23(36)17-5-2-6-18(14-17)26(27,28)29/h2-9,12-15H,10-11H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyLECGUSRSXQUMLG-UHFFFAOYSA-N
XLogP5.39
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 56933617) is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)c3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LECGUSRSXQUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2S/c1-37-19-7-3-4-16(15-19)21-22(35-12-13-38-25(35)34-21)20-8-9-31-24(33-20)32-11-10-30-23(36)17-5-2-6-18(14-17)26(27,28)29/h2-9,12-15H,10-11H2,1H3,(H,30,36)(H,31,32,33).
What are the key properties of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 538.56 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56933617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).