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

C20H20F3N5OS2 — CID 67258136

IUPAC4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC3CSCC3O)s2)c1
InChIInChI=1S/C20H20F3N5OS2/c1-11-4-12(16-7-26-18(31-16)8-25-14-9-30-10-15(14)29)6-13(5-11)27-19-24-3-2-17(28-19)20(21,22)23/h2-7,14-15,25,29H,8-10H2,1H3,(H,24,27,28)
InChIKeySQFMNJZBRVOPBO-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.24
Rot. Bonds6

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

4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol (PubChem CID 67258136) has the molecular formula C20H20F3N5OS2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol.

Molecular Properties

Compound Name4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol
PubChem CID67258136
Molecular FormulaC20H20F3N5OS2
Molecular Weight467.54 g/mol
Exact Mass467.11
IUPAC Name4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC3CSCC3O)s2)c1
InChIInChI=1S/C20H20F3N5OS2/c1-11-4-12(16-7-26-18(31-16)8-25-14-9-30-10-15(14)29)6-13(5-11)27-19-24-3-2-17(28-19)20(21,22)23/h2-7,14-15,25,29H,8-10H2,1H3,(H,24,27,28)
InChIKeySQFMNJZBRVOPBO-UHFFFAOYSA-N
XLogP4.24
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol?
The IUPAC name of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol (CID 67258136) is 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol.
What is the SMILES notation for 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol?
The canonical SMILES for 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC3CSCC3O)s2)c1.
What is the InChIKey of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol?
The InChIKey is SQFMNJZBRVOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS2/c1-11-4-12(16-7-26-18(31-16)8-25-14-9-30-10-15(14)29)6-13(5-11)27-19-24-3-2-17(28-19)20(21,22)23/h2-7,14-15,25,29H,8-10H2,1H3,(H,24,27,28).
What are the key properties of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol?
4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol has a molecular weight of 467.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol is sourced from PubChem (CID 67258136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).