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

C17H19F3N6OS2 — CID 139359077

IUPACimino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane
SMILES[H]N=S(C)(=O)CC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F3N6OS2/c1-29(21,27)10-11-3-2-6-25(8-11)14-4-5-22-15(24-14)12-7-23-16-26(12)9-13(28-16)17(18,19)20/h4-5,7,9,11,21H,2-3,6,8,10H2,1H3
InChIKeyHAKDFHSDKZSDRB-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.76
Rot. Bonds4

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

imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane (PubChem CID 139359077) has the molecular formula C17H19F3N6OS2 and a molecular weight of 444.51 g/mol. Its IUPAC name is imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane
PubChem CID139359077
Molecular FormulaC17H19F3N6OS2
Molecular Weight444.51 g/mol
Exact Mass444.10
IUPAC Nameimino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane
SMILES[H]N=S(C)(=O)CC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H19F3N6OS2/c1-29(21,27)10-11-3-2-6-25(8-11)14-4-5-22-15(24-14)12-7-23-16-26(12)9-13(28-16)17(18,19)20/h4-5,7,9,11,21H,2-3,6,8,10H2,1H3
InChIKeyHAKDFHSDKZSDRB-UHFFFAOYSA-N
XLogP3.76
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane?
The IUPAC name of imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane (CID 139359077) is imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane.
What is the SMILES notation for imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane?
The canonical SMILES for imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane is [H]N=S(C)(=O)CC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane?
The InChIKey is HAKDFHSDKZSDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6OS2/c1-29(21,27)10-11-3-2-6-25(8-11)14-4-5-22-15(24-14)12-7-23-16-26(12)9-13(28-16)17(18,19)20/h4-5,7,9,11,21H,2-3,6,8,10H2,1H3.
What are the key properties of imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane?
imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane has a molecular weight of 444.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-λ6-sulfane is sourced from PubChem (CID 139359077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).