N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide

C22H24N4O4S — CID 30869056

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2nc(-c3ccco3)cs2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N4O4S/c27-21(23-16-3-4-19-20(12-16)30-11-10-29-19)13-25-5-7-26(8-6-25)14-22-24-17(15-31-22)18-2-1-9-28-18/h1-4,9,12,15H,5-8,10-11,13-14H2,(H,23,27)
InChIKeyASSQJOOQPHZBKJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.93
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 30869056) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide
PubChem CID30869056
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2nc(-c3ccco3)cs2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N4O4S/c27-21(23-16-3-4-19-20(12-16)30-11-10-29-19)13-25-5-7-26(8-6-25)14-22-24-17(15-31-22)18-2-1-9-28-18/h1-4,9,12,15H,5-8,10-11,13-14H2,(H,23,27)
InChIKeyASSQJOOQPHZBKJ-UHFFFAOYSA-N
XLogP2.93
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide (CID 30869056) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2nc(-c3ccco3)cs2)CC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide?
The InChIKey is ASSQJOOQPHZBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c27-21(23-16-3-4-19-20(12-16)30-11-10-29-19)13-25-5-7-26(8-6-25)14-22-24-17(15-31-22)18-2-1-9-28-18/h1-4,9,12,15H,5-8,10-11,13-14H2,(H,23,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30869056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).