2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole

C23H26FN7O3S2 — CID 131984555

IUPAC2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1cnc(N2CCC([C@@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)nc5F)nc4s3)CC2)nc1
InChIInChI=1S/C23H26FN7O3S2/c1-4-15-11-25-21(26-12-15)30-9-7-16(8-10-30)14(2)34-23-29-31-13-18(27-22(31)35-23)17-5-6-19(28-20(17)24)36(3,32)33/h5-6,11-14,16H,4,7-10H2,1-3H3/t14-/m1/s1
InChIKeyDUPRQPXXRXOGNG-CQSZACIVSA-N
MW531.64 g/mol
LogP3.43
Rot. Bonds7

About 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole

2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131984555) has the molecular formula C23H26FN7O3S2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131984555
Molecular FormulaC23H26FN7O3S2
Molecular Weight531.64 g/mol
Exact Mass531.15
IUPAC Name2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1cnc(N2CCC([C@@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)nc5F)nc4s3)CC2)nc1
InChIInChI=1S/C23H26FN7O3S2/c1-4-15-11-25-21(26-12-15)30-9-7-16(8-10-30)14(2)34-23-29-31-13-18(27-22(31)35-23)17-5-6-19(28-20(17)24)36(3,32)33/h5-6,11-14,16H,4,7-10H2,1-3H3/t14-/m1/s1
InChIKeyDUPRQPXXRXOGNG-CQSZACIVSA-N
XLogP3.43
TPSA115.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 131984555) is 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole is CCc1cnc(N2CCC([C@@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)nc5F)nc4s3)CC2)nc1.
What is the InChIKey of 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is DUPRQPXXRXOGNG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26FN7O3S2/c1-4-15-11-25-21(26-12-15)30-9-7-16(8-10-30)14(2)34-23-29-31-13-18(27-22(31)35-23)17-5-6-19(28-20(17)24)36(3,32)33/h5-6,11-14,16H,4,7-10H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 531.64 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131984555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).