N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide

C14H14N4O4 — CID 52897961

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C14H14N4O4/c19-13(14(20)17-12-5-6-16-18-12)15-7-9-8-21-10-3-1-2-4-11(10)22-9/h1-6,9H,7-8H2,(H,15,19)(H2,16,17,18,20)/t9-/m1/s1
InChIKeySTNIDKVYPQVGMY-SECBINFHSA-N
MW302.29 g/mol
LogP0.30
Rot. Bonds3

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide (PubChem CID 52897961) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
PubChem CID52897961
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C14H14N4O4/c19-13(14(20)17-12-5-6-16-18-12)15-7-9-8-21-10-3-1-2-4-11(10)22-9/h1-6,9H,7-8H2,(H,15,19)(H2,16,17,18,20)/t9-/m1/s1
InChIKeySTNIDKVYPQVGMY-SECBINFHSA-N
XLogP0.30
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61393027
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide
CID 51971488
N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
CID 108532544
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 108526396
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(2-methylcyclohexyl)oxamide
CID 108525087
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide (CID 52897961) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide is O=C(NC[C@@H]1COc2ccccc2O1)C(=O)Nc1ccn[nH]1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide?
The InChIKey is STNIDKVYPQVGMY-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N4O4/c19-13(14(20)17-12-5-6-16-18-12)15-7-9-8-21-10-3-1-2-4-11(10)22-9/h1-6,9H,7-8H2,(H,15,19)(H2,16,17,18,20)/t9-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide has a molecular weight of 302.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide is sourced from PubChem (CID 52897961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).