N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide

C18H20F4N6OS2 — CID 139358771

IUPACN-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide
SMILESC[C@H]1CN(c2ccnc(-c3cnc4sc(C(F)F)cn34)n2)C[C@@H](CNS(C)=O)C1(F)F
InChIInChI=1S/C18H20F4N6OS2/c1-10-7-27(8-11(18(10,21)22)5-25-31(2)29)14-3-4-23-16(26-14)12-6-24-17-28(12)9-13(30-17)15(19)20/h3-4,6,9-11,15,25H,5,7-8H2,1-2H3/t10-,11+,31?/m0/s1
InChIKeyLIQMCIDMZHOBDV-DUOZVLGUSA-N
MW476.53 g/mol
LogP3.38
Rot. Bonds6

About N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide

N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide (PubChem CID 139358771) has the molecular formula C18H20F4N6OS2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide
PubChem CID139358771
Molecular FormulaC18H20F4N6OS2
Molecular Weight476.53 g/mol
Exact Mass476.11
IUPAC NameN-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide
SMILESC[C@H]1CN(c2ccnc(-c3cnc4sc(C(F)F)cn34)n2)C[C@@H](CNS(C)=O)C1(F)F
InChIInChI=1S/C18H20F4N6OS2/c1-10-7-27(8-11(18(10,21)22)5-25-31(2)29)14-3-4-23-16(26-14)12-6-24-17-28(12)9-13(30-17)15(19)20/h3-4,6,9-11,15,25H,5,7-8H2,1-2H3/t10-,11+,31?/m0/s1
InChIKeyLIQMCIDMZHOBDV-DUOZVLGUSA-N
XLogP3.38
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343299
(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139343336
5-[4-[3-(Methylsulfinylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 139343760
5-[4-[3-(Methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 139358272
(Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
CID 139358356
N-[[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide
CID 139358359
Dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-lambda6-sulfane
CID 139358363
(Z)-2-[3,6-dimethyl-4-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperazin-2-yl]-3-iminoprop-1-en-1-amine
CID 139358370
[2,5-Dimethyl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl-imino-methyl-lambda4-sulfane
CID 139358772
N-[[(3R,5R)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide
CID 139358777
1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
CID 139358780
Imino-methyl-oxo-[[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]-lambda6-sulfane
CID 139359077

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide?
The IUPAC name of N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide (CID 139358771) is N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide?
The canonical SMILES for N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide is C[C@H]1CN(c2ccnc(-c3cnc4sc(C(F)F)cn34)n2)C[C@@H](CNS(C)=O)C1(F)F.
What is the InChIKey of N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide?
The InChIKey is LIQMCIDMZHOBDV-DUOZVLGUSA-N. The full InChI is InChI=1S/C18H20F4N6OS2/c1-10-7-27(8-11(18(10,21)22)5-25-31(2)29)14-3-4-23-16(26-14)12-6-24-17-28(12)9-13(30-17)15(19)20/h3-4,6,9-11,15,25H,5,7-8H2,1-2H3/t10-,11+,31?/m0/s1.
What are the key properties of N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide?
N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide has a molecular weight of 476.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139358771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).