5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

C17H17Cl3F3N3S — CID 10298157

IUPAC5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESC=CCN(CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C17H17Cl3F3N3S/c1-3-5-26(6-4-2)9-13-15(17(21,22)23)25-16(27-13)24-14-11(19)7-10(18)8-12(14)20/h3,7-8H,1,4-6,9H2,2H3,(H,24,25)
InChIKeyVOENYQMXRKRHHL-UHFFFAOYSA-N
MW458.76 g/mol
LogP7.26
Rot. Bonds8

About 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10298157) has the molecular formula C17H17Cl3F3N3S and a molecular weight of 458.76 g/mol. Its IUPAC name is 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10298157
Molecular FormulaC17H17Cl3F3N3S
Molecular Weight458.76 g/mol
Exact Mass457.02
IUPAC Name5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESC=CCN(CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C17H17Cl3F3N3S/c1-3-5-26(6-4-2)9-13-15(17(21,22)23)25-16(27-13)24-14-11(19)7-10(18)8-12(14)20/h3,7-8H,1,4-6,9H2,2H3,(H,24,25)
InChIKeyVOENYQMXRKRHHL-UHFFFAOYSA-N
XLogP7.26
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10298157) is 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is C=CCN(CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is VOENYQMXRKRHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3F3N3S/c1-3-5-26(6-4-2)9-13-15(17(21,22)23)25-16(27-13)24-14-11(19)7-10(18)8-12(14)20/h3,7-8H,1,4-6,9H2,2H3,(H,24,25).
What are the key properties of 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 458.76 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[prop-2-enyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10298157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).