N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide

C16H17N3O5 — CID 99994544

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C16H17N3O5/c1-19(15(21)7-10-6-14(20)17-18-16(10)22)8-11-9-23-12-4-2-3-5-13(12)24-11/h2-6,11H,7-9H2,1H3,(H,17,20)(H,18,22)/t11-/m0/s1
InChIKeyURRTVEDXKKSDRA-NSHDSACASA-N
MW331.33 g/mol
LogP-0.10
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide (PubChem CID 99994544) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
PubChem CID99994544
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)Cc1cc(=O)[nH][nH]c1=O
InChIInChI=1S/C16H17N3O5/c1-19(15(21)7-10-6-14(20)17-18-16(10)22)8-11-9-23-12-4-2-3-5-13(12)24-11/h2-6,11H,7-9H2,1H3,(H,17,20)(H,18,22)/t11-/m0/s1
InChIKeyURRTVEDXKKSDRA-NSHDSACASA-N
XLogP-0.10
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
CID 137264861
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-thiophen-3-ylacetamide
CID 51144825
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 93239749
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 4789351
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)-N-methylacetamide
CID 2532585
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 112792043
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
2-(2,5-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18098542
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 97269960

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide (CID 99994544) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide is CN(C[C@H]1COc2ccccc2O1)C(=O)Cc1cc(=O)[nH][nH]c1=O.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide?
The InChIKey is URRTVEDXKKSDRA-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O5/c1-19(15(21)7-10-6-14(20)17-18-16(10)22)8-11-9-23-12-4-2-3-5-13(12)24-11/h2-6,11H,7-9H2,1H3,(H,17,20)(H,18,22)/t11-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide has a molecular weight of 331.33 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 99994544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).