[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone

C22H23N5O3 — CID 1472426

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone
SMILESCc1cccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)n1
InChIInChI=1S/C22H23N5O3/c1-16-3-2-4-21(24-16)27-13-18(23-14-27)22(28)26-9-7-25(8-10-26)12-17-5-6-19-20(11-17)30-15-29-19/h2-6,11,13-14H,7-10,12,15H2,1H3
InChIKeyUZQUHVJGNOXTDI-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.26
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone (PubChem CID 1472426) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone
PubChem CID1472426
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone
SMILESCc1cccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)n1
InChIInChI=1S/C22H23N5O3/c1-16-3-2-4-21(24-16)27-13-18(23-14-27)22(28)26-9-7-25(8-10-26)12-17-5-6-19-20(11-17)30-15-29-19/h2-6,11,13-14H,7-10,12,15H2,1H3
InChIKeyUZQUHVJGNOXTDI-UHFFFAOYSA-N
XLogP2.26
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide
CID 53135970
[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]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[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]-[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109320091
[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]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17463018
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone (CID 1472426) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone is Cc1cccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)n1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone?
The InChIKey is UZQUHVJGNOXTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16-3-2-4-21(24-16)27-13-18(23-14-27)22(28)26-9-7-25(8-10-26)12-17-5-6-19-20(11-17)30-15-29-19/h2-6,11,13-14H,7-10,12,15H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone has a molecular weight of 405.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 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]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone is sourced from PubChem (CID 1472426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).