[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

C21H23N5O4 — CID 86903313

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccco3)CC2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N5O4/c1-15-20(21(27)25-8-6-24(7-9-25)14-17-3-2-10-28-17)22-23-26(15)16-4-5-18-19(13-16)30-12-11-29-18/h2-5,10,13H,6-9,11-12,14H2,1H3
InChIKeyFMTRUKXIAAERQO-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.90
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 86903313) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID86903313
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccco3)CC2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N5O4/c1-15-20(21(27)25-8-6-24(7-9-25)14-17-3-2-10-28-17)22-23-26(15)16-4-5-18-19(13-16)30-12-11-29-18/h2-5,10,13H,6-9,11-12,14H2,1H3
InChIKeyFMTRUKXIAAERQO-UHFFFAOYSA-N
XLogP1.90
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148720
(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148690
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
[3-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-methylpyrazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 29097638
[4-(furan-2-ylmethyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 46684636
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
[1-(3-chlorophenyl)-5-methyltriazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55876005
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (CID 86903313) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(Cc3ccco3)CC2)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is FMTRUKXIAAERQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15-20(21(27)25-8-6-24(7-9-25)14-17-3-2-10-28-17)22-23-26(15)16-4-5-18-19(13-16)30-12-11-29-18/h2-5,10,13H,6-9,11-12,14H2,1H3.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 409.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86903313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).