imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane

C17H19F3N6S2 — CID 139359078

IUPACimino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane
SMILES[H]/N=S(\C)CC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F3N6S2/c1-28(21)10-11-3-2-6-25(8-11)14-4-5-22-15(24-14)12-7-23-16-26(12)9-13(27-16)17(18,19)20/h4-5,7,9,11,21H,2-3,6,8,10H2,1H3
InChIKeyCLHXCARMYRWQAR-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.10
Rot. Bonds4

About imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane

imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane (PubChem CID 139359078) has the molecular formula C17H19F3N6S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane.

Molecular Properties

Compound Nameimino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane
PubChem CID139359078
Molecular FormulaC17H19F3N6S2
Molecular Weight428.51 g/mol
Exact Mass428.11
IUPAC Nameimino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane
SMILES[H]/N=S(\C)CC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F3N6S2/c1-28(21)10-11-3-2-6-25(8-11)14-4-5-22-15(24-14)12-7-23-16-26(12)9-13(27-16)17(18,19)20/h4-5,7,9,11,21H,2-3,6,8,10H2,1H3
InChIKeyCLHXCARMYRWQAR-UHFFFAOYSA-N
XLogP4.10
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane?
The IUPAC name of imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane (CID 139359078) is imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane.
What is the SMILES notation for imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane?
The canonical SMILES for imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane is [H]/N=S(\C)CC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane?
The InChIKey is CLHXCARMYRWQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6S2/c1-28(21)10-11-3-2-6-25(8-11)14-4-5-22-15(24-14)12-7-23-16-26(12)9-13(27-16)17(18,19)20/h4-5,7,9,11,21H,2-3,6,8,10H2,1H3.
What are the key properties of imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane?
imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane has a molecular weight of 428.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ4-sulfane is sourced from PubChem (CID 139359078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).