N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H23N5O3 — CID 176507080

IUPACN-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCC(n2cc(-c3cnccn3)cn2)CC1)C1COc2ccccc2O1
InChIInChI=1S/C22H23N5O3/c28-22(21-14-29-19-3-1-2-4-20(19)30-21)26-16-5-7-17(8-6-16)27-13-15(11-25-27)18-12-23-9-10-24-18/h1-4,9-13,16-17,21H,5-8,14H2,(H,26,28)
InChIKeyKCSXGBNDFJDSCK-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.78
Rot. Bonds4

About N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 176507080) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID176507080
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCC(n2cc(-c3cnccn3)cn2)CC1)C1COc2ccccc2O1
InChIInChI=1S/C22H23N5O3/c28-22(21-14-29-19-3-1-2-4-20(19)30-21)26-16-5-7-17(8-6-16)27-13-15(11-25-27)18-12-23-9-10-24-18/h1-4,9-13,16-17,21H,5-8,14H2,(H,26,28)
InChIKeyKCSXGBNDFJDSCK-UHFFFAOYSA-N
XLogP2.78
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 175645395
2-(dimethylamino)-N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]acetamide
CID 175644408
3-methyl-N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]furan-2-carboxamide
CID 176502237
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
2,3-dihydro-1,4-benzodioxin-3-yl(pyrazin-2-yl)methanone
CID 65351120
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371
3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 66033099
cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 120676420
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 154737523

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 176507080) is N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCC(n2cc(-c3cnccn3)cn2)CC1)C1COc2ccccc2O1.
What is the InChIKey of N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KCSXGBNDFJDSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(21-14-29-19-3-1-2-4-20(19)30-21)26-16-5-7-17(8-6-16)27-13-15(11-25-27)18-12-23-9-10-24-18/h1-4,9-13,16-17,21H,5-8,14H2,(H,26,28).
What are the key properties of N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-pyrazin-2-ylpyrazol-1-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 176507080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).