4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one

C19H18F3N5O3S2 — CID 142621032

IUPAC4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one
SMILESCCS(=O)(=O)c1cc(N2CCSCC2=O)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H18F3N5O3S2/c1-3-32(29,30)14-6-11(27-4-5-31-10-16(27)28)8-24-17(14)18-25-12-7-15(19(20,21)22)23-9-13(12)26(18)2/h6-9H,3-5,10H2,1-2H3
InChIKeyWGXLPSUXJZWRIX-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.92
Rot. Bonds4

About 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one

4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one (PubChem CID 142621032) has the molecular formula C19H18F3N5O3S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one
PubChem CID142621032
Molecular FormulaC19H18F3N5O3S2
Molecular Weight485.51 g/mol
Exact Mass485.08
IUPAC Name4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one
SMILESCCS(=O)(=O)c1cc(N2CCSCC2=O)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H18F3N5O3S2/c1-3-32(29,30)14-6-11(27-4-5-31-10-16(27)28)8-24-17(14)18-25-12-7-15(19(20,21)22)23-9-13(12)26(18)2/h6-9H,3-5,10H2,1-2H3
InChIKeyWGXLPSUXJZWRIX-UHFFFAOYSA-N
XLogP2.92
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
3-[[1-(3-Ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 18334841
3-[[1-(3-Methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 18334844
1-[(1,1-Dioxidothiomorpholin-4-yl)methyl]-n-[6-(trifluoromethyl)pyridin-2-yl]imidazo[1,5-a]pyridine-3-carboxamide
CID 54580174
1-[4-[(2-Tert-butyl-5-pyridin-4-ylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 57390762
1-(Difluoromethyl)-3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 44431262
N-[[5-[[6-(dimethylamino)-3-pyridinyl]sulfonyl]-2-pyridinyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 89793573
N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylpyridin-2-yl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 118160945
2-(3-Ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 71247012
US10059713, Example 95
CID 118610753
N-[4-({4-[2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}sulfonyl)phenyl]acetamide
CID 16024713
2-(2-Amino-6-methylsulfanylpurin-9-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 44246607

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one?
The IUPAC name of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one (CID 142621032) is 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one.
What is the SMILES notation for 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one?
The canonical SMILES for 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one is CCS(=O)(=O)c1cc(N2CCSCC2=O)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one?
The InChIKey is WGXLPSUXJZWRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S2/c1-3-32(29,30)14-6-11(27-4-5-31-10-16(27)28)8-24-17(14)18-25-12-7-15(19(20,21)22)23-9-13(12)26(18)2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one?
4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one has a molecular weight of 485.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]thiomorpholin-3-one is sourced from PubChem (CID 142621032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).