2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone

C18H21N3O3 — CID 129356194

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
SMILESCn1ccc([C@H]2CCCN(C(=O)c3cccc4c3OCCO4)C2)n1
InChIInChI=1S/C18H21N3O3/c1-20-9-7-15(19-20)13-4-3-8-21(12-13)18(22)14-5-2-6-16-17(14)24-11-10-23-16/h2,5-7,9,13H,3-4,8,10-12H2,1H3/t13-/m0/s1
InChIKeyCFUYQKDCEHBEJP-ZDUSSCGKSA-N
MW327.38 g/mol
LogP2.21
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone (PubChem CID 129356194) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
PubChem CID129356194
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
SMILESCn1ccc([C@H]2CCCN(C(=O)c3cccc4c3OCCO4)C2)n1
InChIInChI=1S/C18H21N3O3/c1-20-9-7-15(19-20)13-4-3-8-21(12-13)18(22)14-5-2-6-16-17(14)24-11-10-23-16/h2,5-7,9,13H,3-4,8,10-12H2,1H3/t13-/m0/s1
InChIKeyCFUYQKDCEHBEJP-ZDUSSCGKSA-N
XLogP2.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514469
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]methanone
CID 124980830
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
(5-chlorothiophen-2-yl)-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119103878
[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 129356851
[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 129356165
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734307

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone (CID 129356194) is 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone is Cn1ccc([C@H]2CCCN(C(=O)c3cccc4c3OCCO4)C2)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is CFUYQKDCEHBEJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-20-9-7-15(19-20)13-4-3-8-21(12-13)18(22)14-5-2-6-16-17(14)24-11-10-23-16/h2,5-7,9,13H,3-4,8,10-12H2,1H3/t13-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129356194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).