dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane

C17H19F3N6OS2 — CID 139358363

IUPACdimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
SMILESCS(C)(=O)=NC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F3N6OS2/c1-29(2,27)24-11-4-3-7-25(9-11)14-5-6-21-15(23-14)12-8-22-16-26(12)10-13(28-16)17(18,19)20/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyFQRHHVMQNVMITP-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.57
Rot. Bonds3

About dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane

dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane (PubChem CID 139358363) has the molecular formula C17H19F3N6OS2 and a molecular weight of 444.51 g/mol. Its IUPAC name is dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
PubChem CID139358363
Molecular FormulaC17H19F3N6OS2
Molecular Weight444.51 g/mol
Exact Mass444.10
IUPAC Namedimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
SMILESCS(C)(=O)=NC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F3N6OS2/c1-29(2,27)24-11-4-3-7-25(9-11)14-5-6-21-15(23-14)12-8-22-16-26(12)10-13(28-16)17(18,19)20/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyFQRHHVMQNVMITP-UHFFFAOYSA-N
XLogP3.57
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
The IUPAC name of dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane (CID 139358363) is dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane.
What is the SMILES notation for dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
The canonical SMILES for dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane is CS(C)(=O)=NC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
The InChIKey is FQRHHVMQNVMITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6OS2/c1-29(2,27)24-11-4-3-7-25(9-11)14-5-6-21-15(23-14)12-8-22-16-26(12)10-13(28-16)17(18,19)20/h5-6,8,10-11H,3-4,7,9H2,1-2H3.
What are the key properties of dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane has a molecular weight of 444.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane is sourced from PubChem (CID 139358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).