2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

C22H23ClN6O3S2 — CID 131984580

IUPAC2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(Oc1nn2cc(-c3ccc(S(C)(=O)=O)cc3)nc2s1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H23ClN6O3S2/c1-14(15-7-9-28(10-8-15)20-24-11-17(23)12-25-20)32-22-27-29-13-19(26-21(29)33-22)16-3-5-18(6-4-16)34(2,30)31/h3-6,11-15H,7-10H2,1-2H3
InChIKeyHXBNNKCDLVGYLT-UHFFFAOYSA-N
MW519.05 g/mol
LogP3.99
Rot. Bonds6

About 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131984580) has the molecular formula C22H23ClN6O3S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131984580
Molecular FormulaC22H23ClN6O3S2
Molecular Weight519.05 g/mol
Exact Mass518.10
IUPAC Name2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(Oc1nn2cc(-c3ccc(S(C)(=O)=O)cc3)nc2s1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H23ClN6O3S2/c1-14(15-7-9-28(10-8-15)20-24-11-17(23)12-25-20)32-22-27-29-13-19(26-21(29)33-22)16-3-5-18(6-4-16)34(2,30)31/h3-6,11-15H,7-10H2,1-2H3
InChIKeyHXBNNKCDLVGYLT-UHFFFAOYSA-N
XLogP3.99
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
CID 131984585
2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 71657254
2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 159532528
2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 159532527
5-bromo-2-[(1S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-1,3-thiazole
CID 175223418
6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
CID 131999156
2-[(1S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
CID 131985242
5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate
CID 131999142
2-ethyl-4-[1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylic acid
CID 137489432
propan-2-yl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985275
5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 137489422
5-[4-[(1S)-1-[6-(2-methoxy-4-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131984724

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 131984580) is 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is CC(Oc1nn2cc(-c3ccc(S(C)(=O)=O)cc3)nc2s1)C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is HXBNNKCDLVGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S2/c1-14(15-7-9-28(10-8-15)20-24-11-17(23)12-25-20)32-22-27-29-13-19(26-21(29)33-22)16-3-5-18(6-4-16)34(2,30)31/h3-6,11-15H,7-10H2,1-2H3.
What are the key properties of 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 519.05 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131984580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).