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

C19H21F3N6O2S2 — CID 123207682

IUPAC2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC(C)CS(N)(=O)=O)s2)c1
InChIInChI=1S/C19H21F3N6O2S2/c1-11-5-13(15-8-26-17(31-15)9-25-12(2)10-32(23,29)30)7-14(6-11)27-18-24-4-3-16(28-18)19(20,21)22/h3-8,12,25H,9-10H2,1-2H3,(H2,23,29,30)(H,24,27,28)
InChIKeyVSPDDVIXDBUJPI-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.44
Rot. Bonds8

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

2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide (PubChem CID 123207682) has the molecular formula C19H21F3N6O2S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide.

Molecular Properties

Compound Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide
PubChem CID123207682
Molecular FormulaC19H21F3N6O2S2
Molecular Weight486.55 g/mol
Exact Mass486.11
IUPAC Name2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC(C)CS(N)(=O)=O)s2)c1
InChIInChI=1S/C19H21F3N6O2S2/c1-11-5-13(15-8-26-17(31-15)9-25-12(2)10-32(23,29)30)7-14(6-11)27-18-24-4-3-16(28-18)19(20,21)22/h3-8,12,25H,9-10H2,1-2H3,(H2,23,29,30)(H,24,27,28)
InChIKeyVSPDDVIXDBUJPI-UHFFFAOYSA-N
XLogP3.44
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789
(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
CID 67432848
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol
CID 67432225
1,1-difluoro-3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-2-ol
CID 67257310
N-[3-[2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67260670
2-[methyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 70926396
(2S)-2-[3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propanoylamino]propanoic acid
CID 141308852
4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol
CID 67429894
2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 67432944
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
N-[3-methyl-5-[2-(2-pyrazol-1-ylethyl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 174667298
N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67430554

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]propane-1-sulfonamide?
The IUPAC name of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide (CID 123207682) is 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide.
What is the SMILES notation for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide?
The canonical SMILES for 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC(C)CS(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]propane-1-sulfonamide?
The InChIKey is VSPDDVIXDBUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2S2/c1-11-5-13(15-8-26-17(31-15)9-25-12(2)10-32(23,29)30)7-14(6-11)27-18-24-4-3-16(28-18)19(20,21)22/h3-8,12,25H,9-10H2,1-2H3,(H2,23,29,30)(H,24,27,28).
What are the key properties of 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide?
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide has a molecular weight of 486.55 g/mol, XLogP of 3.44, 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]propane-1-sulfonamide is sourced from PubChem (CID 123207682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).