N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide

C20H23N5O5 — CID 167697536

IUPACN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)C3=CN=NC3)CC1)OCCO2
InChIInChI=1S/C20H23N5O5/c1-13(26)15-8-17-18(30-7-6-29-17)9-16(15)23-19(27)12-24-2-4-25(5-3-24)20(28)14-10-21-22-11-14/h8-10H,2-7,11-12H2,1H3,(H,23,27)
InChIKeyXWRAEOKEKDSIBN-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.09
Rot. Bonds5

About N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide

N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide (PubChem CID 167697536) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide
PubChem CID167697536
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)C3=CN=NC3)CC1)OCCO2
InChIInChI=1S/C20H23N5O5/c1-13(26)15-8-17-18(30-7-6-29-17)9-16(15)23-19(27)12-24-2-4-25(5-3-24)20(28)14-10-21-22-11-14/h8-10H,2-7,11-12H2,1H3,(H,23,27)
InChIKeyXWRAEOKEKDSIBN-UHFFFAOYSA-N
XLogP1.09
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 166005001
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]acetamide
CID 166004955
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]acetamide
CID 166004952
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 148712456
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 166004980
2-(4-acetylpiperazin-1-yl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24564936
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
2-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30739132
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18084854
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725718
N-[1-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidin-4-yl]propanamide
CID 146379911

Frequently Asked Questions

What is the IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide (CID 167697536) is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)C3=CN=NC3)CC1)OCCO2.
What is the InChIKey of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is XWRAEOKEKDSIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-13(26)15-8-17-18(30-7-6-29-17)9-16(15)23-19(27)12-24-2-4-25(5-3-24)20(28)14-10-21-22-11-14/h8-10H,2-7,11-12H2,1H3,(H,23,27).
What are the key properties of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide?
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 413.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 167697536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).