(3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one

C22H26N4O5S2 — CID 157422734

IUPAC(3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESCOc1ccc2nc(CC(=O)[C@@H](CC3CCOCC3)n3ccc(S(=O)(=O)C4CC4)n3)sc2n1
InChIInChI=1S/C22H26N4O5S2/c1-30-19-5-4-16-22(24-19)32-20(23-16)13-18(27)17(12-14-7-10-31-11-8-14)26-9-6-21(25-26)33(28,29)15-2-3-15/h4-6,9,14-15,17H,2-3,7-8,10-13H2,1H3/t17-/m1/s1
InChIKeyOJSGKXVFGCRJRF-QGZVFWFLSA-N
MW490.61 g/mol
LogP3.00
Rot. Bonds9

About (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one

(3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 157422734) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID157422734
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name(3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESCOc1ccc2nc(CC(=O)[C@@H](CC3CCOCC3)n3ccc(S(=O)(=O)C4CC4)n3)sc2n1
InChIInChI=1S/C22H26N4O5S2/c1-30-19-5-4-16-22(24-19)32-20(23-16)13-18(27)17(12-14-7-10-31-11-8-14)26-9-6-21(25-26)33(28,29)15-2-3-15/h4-6,9,14-15,17H,2-3,7-8,10-13H2,1H3/t17-/m1/s1
InChIKeyOJSGKXVFGCRJRF-QGZVFWFLSA-N
XLogP3.00
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpyrazol-1-yl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-(oxan-4-yl)propanamide
CID 44513139
N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-(oxan-4-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanamide
CID 75164856
2-[4-(4-methoxy-2-methylbutan-2-yl)sulfonyl-2-oxo-1-pyridinyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-(oxan-4-yl)propanamide
CID 24961079
2-[4-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-pyridinyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-(oxan-4-yl)propanamide
CID 76587228
3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one
CID 159613667
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123810344
3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 162081657
2-[(2R)-1-hydroxypropan-2-yl]oxyimino-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 91303744
2-[4-[carbamoyl(ethyl)sulfamoyl]phenyl]-3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
CID 87236117
2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-[5-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 76587211
3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 157477587
methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 24958876

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one (CID 157422734) is (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one is COc1ccc2nc(CC(=O)[C@@H](CC3CCOCC3)n3ccc(S(=O)(=O)C4CC4)n3)sc2n1.
What is the InChIKey of (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is OJSGKXVFGCRJRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-30-19-5-4-16-22(24-19)32-20(23-16)13-18(27)17(12-14-7-10-31-11-8-14)26-9-6-21(25-26)33(28,29)15-2-3-15/h4-6,9,14-15,17H,2-3,7-8,10-13H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one?
(3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 490.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-cyclopropylsulfonylpyrazol-1-yl)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 157422734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).