(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H22N4O4 — CID 100748728

IUPAC(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NC1CCC(Oc2nccnc2C#N)CC1
InChIInChI=1S/C21H22N4O4/c1-13-19(29-18-5-3-2-4-17(18)27-13)20(26)25-14-6-8-15(9-7-14)28-21-16(12-22)23-10-11-24-21/h2-5,10-11,13-15,19H,6-9H2,1H3,(H,25,26)/t13-,14?,15?,19+/m0/s1
InChIKeyBRGBEQWXVUCGMI-WYXOVGLDSA-N
MW394.43 g/mol
LogP2.38
Rot. Bonds4

About (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 100748728) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID100748728
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NC1CCC(Oc2nccnc2C#N)CC1
InChIInChI=1S/C21H22N4O4/c1-13-19(29-18-5-3-2-4-17(18)27-13)20(26)25-14-6-8-15(9-7-14)28-21-16(12-22)23-10-11-24-21/h2-5,10-11,13-15,19H,6-9H2,1H3,(H,25,26)/t13-,14?,15?,19+/m0/s1
InChIKeyBRGBEQWXVUCGMI-WYXOVGLDSA-N
XLogP2.38
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626778
3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100900734
3-[(3R)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 124859270
N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-hydroxy-2-phenylacetamide
CID 91626184
N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide
CID 91626177
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-4-fluorobenzamide
CID 91626145
N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 91626176
N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2,3-dimethoxybenzamide
CID 91626142
1-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 91626201
3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754859

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 100748728) is (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NC1CCC(Oc2nccnc2C#N)CC1.
What is the InChIKey of (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BRGBEQWXVUCGMI-WYXOVGLDSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-19(29-18-5-3-2-4-17(18)27-13)20(26)25-14-6-8-15(9-7-14)28-21-16(12-22)23-10-11-24-21/h2-5,10-11,13-15,19H,6-9H2,1H3,(H,25,26)/t13-,14?,15?,19+/m0/s1.
What are the key properties of (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 100748728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).