5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C26H34F3N5O2S — CID 25118169

IUPAC5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc(OC)nc3)c(CN(C)C)s2)cc1C(F)(F)F
InChIInChI=1S/C26H34F3N5O2S/c1-5-6-7-8-9-10-13-36-21-12-11-19(14-20(21)26(27,28)29)32-25-33-23(22(37-25)17-34(2)3)18-15-30-24(35-4)31-16-18/h11-12,14-16H,5-10,13,17H2,1-4H3,(H,32,33)
InChIKeyKDDLYKAGUVZLCA-UHFFFAOYSA-N
MW537.65 g/mol
LogP7.17
Rot. Bonds14

About 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 25118169) has the molecular formula C26H34F3N5O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID25118169
Molecular FormulaC26H34F3N5O2S
Molecular Weight537.65 g/mol
Exact Mass537.24
IUPAC Name5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc(OC)nc3)c(CN(C)C)s2)cc1C(F)(F)F
InChIInChI=1S/C26H34F3N5O2S/c1-5-6-7-8-9-10-13-36-21-12-11-19(14-20(21)26(27,28)29)32-25-33-23(22(37-25)17-34(2)3)18-15-30-24(35-4)31-16-18/h11-12,14-16H,5-10,13,17H2,1-4H3,(H,32,33)
InChIKeyKDDLYKAGUVZLCA-UHFFFAOYSA-N
XLogP7.17
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine 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 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 25118169) is 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3cnc(OC)nc3)c(CN(C)C)s2)cc1C(F)(F)F.
What is the InChIKey of 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is KDDLYKAGUVZLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O2S/c1-5-6-7-8-9-10-13-36-21-12-11-19(14-20(21)26(27,28)29)32-25-33-23(22(37-25)17-34(2)3)18-15-30-24(35-4)31-16-18/h11-12,14-16H,5-10,13,17H2,1-4H3,(H,32,33).
What are the key properties of 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 537.65 g/mol, XLogP of 7.17, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-4-(2-methoxypyrimidin-5-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 25118169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).