[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone

C21H27N5O3 — CID 109286369

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
SMILESCC(C)(C)Nc1cnc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)24-19-12-22-16(11-23-19)20(27)26-8-6-25(7-9-26)13-15-4-5-17-18(10-15)29-14-28-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,23,24)
InChIKeyUKWNZTMNFNKQLK-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.37
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone (PubChem CID 109286369) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
PubChem CID109286369
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
SMILESCC(C)(C)Nc1cnc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C21H27N5O3/c1-21(2,3)24-19-12-22-16(11-23-19)20(27)26-8-6-25(7-9-26)13-15-4-5-17-18(10-15)29-14-28-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,23,24)
InChIKeyUKWNZTMNFNKQLK-UHFFFAOYSA-N
XLogP2.37
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(butylamino)pyrimidin-4-yl]methanone
CID 109339866
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
1-[4-[5-(1,3-benzodioxol-5-ylamino)pyrazine-2-carbonyl]piperazin-1-yl]ethanone
CID 109279141
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone (CID 109286369) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone is CC(C)(C)Nc1cnc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone?
The InChIKey is UKWNZTMNFNKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,3)24-19-12-22-16(11-23-19)20(27)26-8-6-25(7-9-26)13-15-4-5-17-18(10-15)29-14-28-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,23,24).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone is sourced from PubChem (CID 109286369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).