3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole

C24H22N4O3S — CID 137133808

IUPAC3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc(C5C=CC=CC5)no4)c3n2)cc1
InChIInChI=1S/C24H22N4O3S/c1-15(2)32(29,30)18-10-8-17(9-11-18)21-14-26-24-23(27-21)19(13-25-24)22-12-20(28-31-22)16-6-4-3-5-7-16/h3-6,8-16H,7H2,1-2H3,(H,25,26)
InChIKeyCBMVCVJJVGZWTI-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.06
Rot. Bonds5

About 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole

3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole (PubChem CID 137133808) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole
PubChem CID137133808
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc(C5C=CC=CC5)no4)c3n2)cc1
InChIInChI=1S/C24H22N4O3S/c1-15(2)32(29,30)18-10-8-17(9-11-18)21-14-26-24-23(27-21)19(13-25-24)22-12-20(28-31-22)16-6-4-3-5-7-16/h3-6,8-16H,7H2,1-2H3,(H,25,26)
InChIKeyCBMVCVJJVGZWTI-UHFFFAOYSA-N
XLogP5.06
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-Phenyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 155546044
(2S)-1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596347
(2S)-1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596432
4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448946
4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448947
4-[[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
CID 90425675
3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoxazole
CID 90425784
4-[3-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628384
4-[3-(Benzenesulfonyl)-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628441
CID 134807753
CID 134807753
4-[[1-(Benzenesulfonyl)-5-(3,5-dimethylisoxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
CID 90426384
4-[[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylene]thiane 1,1-dioxide
CID 117628271

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole (CID 137133808) is 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc(C5C=CC=CC5)no4)c3n2)cc1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole?
The InChIKey is CBMVCVJJVGZWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15(2)32(29,30)18-10-8-17(9-11-18)21-14-26-24-23(27-21)19(13-25-24)22-12-20(28-31-22)16-6-4-3-5-7-16/h3-6,8-16H,7H2,1-2H3,(H,25,26).
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole?
3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole has a molecular weight of 446.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole is sourced from PubChem (CID 137133808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).