(2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one

C22H22N4O4 — CID 51588006

IUPAC(2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
SMILESCn1cc(-c2cc(C(=O)N3CCC([C@@H]4CC(=O)c5ccccc5O4)CC3)no2)cn1
InChIInChI=1S/C22H22N4O4/c1-25-13-15(12-23-25)21-10-17(24-30-21)22(28)26-8-6-14(7-9-26)20-11-18(27)16-4-2-3-5-19(16)29-20/h2-5,10,12-14,20H,6-9,11H2,1H3/t20-/m0/s1
InChIKeyUPHMGXXPSJGLAJ-FQEVSTJZSA-N
MW406.44 g/mol
LogP2.96
Rot. Bonds3

About (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one

(2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one (PubChem CID 51588006) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
PubChem CID51588006
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
SMILESCn1cc(-c2cc(C(=O)N3CCC([C@@H]4CC(=O)c5ccccc5O4)CC3)no2)cn1
InChIInChI=1S/C22H22N4O4/c1-25-13-15(12-23-25)21-10-17(24-30-21)22(28)26-8-6-14(7-9-26)20-11-18(27)16-4-2-3-5-19(16)29-20/h2-5,10,12-14,20H,6-9,11H2,1H3/t20-/m0/s1
InChIKeyUPHMGXXPSJGLAJ-FQEVSTJZSA-N
XLogP2.96
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-6-fluoro-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
CID 95798797
2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-2,3-dihydrochromen-4-one
CID 110214930
2-cyclopropyl-2,3-dihydrochromen-4-one
CID 114671469
2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
CID 110214932
2-[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
CID 110236924
[1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 95799609
[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51264852
1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide
CID 1093757
[5-(4-methylphenyl)-1,2-oxazol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 1093778
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]methanone
CID 124980948
(2R)-1'-(5-phenyl-1,2-oxazole-3-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97415034
4-hydroxy-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid
CID 119251838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one (CID 51588006) is (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one is Cn1cc(-c2cc(C(=O)N3CCC([C@@H]4CC(=O)c5ccccc5O4)CC3)no2)cn1.
What is the InChIKey of (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
The InChIKey is UPHMGXXPSJGLAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-25-13-15(12-23-25)21-10-17(24-30-21)22(28)26-8-6-14(7-9-26)20-11-18(27)16-4-2-3-5-19(16)29-20/h2-5,10,12-14,20H,6-9,11H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one?
(2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one has a molecular weight of 406.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[5-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 51588006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).