2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide

C18H19F3N6O2S2 — CID 67431888

IUPAC2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCS(N)(=O)=O)s2)c1
InChIInChI=1S/C18H19F3N6O2S2/c1-11-6-12(14-9-25-16(30-14)10-23-4-5-31(22,28)29)8-13(7-11)26-17-24-3-2-15(27-17)18(19,20)21/h2-3,6-9,23H,4-5,10H2,1H3,(H2,22,28,29)(H,24,26,27)
InChIKeyJFJMZLLVAFCURZ-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.05
Rot. Bonds8

About 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide

2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide (PubChem CID 67431888) has the molecular formula C18H19F3N6O2S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide
PubChem CID67431888
Molecular FormulaC18H19F3N6O2S2
Molecular Weight472.52 g/mol
Exact Mass472.10
IUPAC Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCS(N)(=O)=O)s2)c1
InChIInChI=1S/C18H19F3N6O2S2/c1-11-6-12(14-9-25-16(30-14)10-23-4-5-31(22,28)29)8-13(7-11)26-17-24-3-2-15(27-17)18(19,20)21/h2-3,6-9,23H,4-5,10H2,1H3,(H2,22,28,29)(H,24,26,27)
InChIKeyJFJMZLLVAFCURZ-UHFFFAOYSA-N
XLogP3.05
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide (CID 67431888) is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNCCS(N)(=O)=O)s2)c1.
What is the InChIKey of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide?
The InChIKey is JFJMZLLVAFCURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S2/c1-11-6-12(14-9-25-16(30-14)10-23-4-5-31(22,28)29)8-13(7-11)26-17-24-3-2-15(27-17)18(19,20)21/h2-3,6-9,23H,4-5,10H2,1H3,(H2,22,28,29)(H,24,26,27).
What are the key properties of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide?
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide has a molecular weight of 472.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanesulfonamide is sourced from PubChem (CID 67431888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).