4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide

C17H23N3O4S — CID 17322160

IUPAC4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C17H23N3O4S/c1-22-11-6-18-17(25)20-9-7-19(8-10-20)16(21)15-12-23-13-4-2-3-5-14(13)24-15/h2-5,15H,6-12H2,1H3,(H,18,25)
InChIKeyOKRYGMUXJHGEAK-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.49
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 17322160) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID17322160
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C17H23N3O4S/c1-22-11-6-18-17(25)20-9-7-19(8-10-20)16(21)15-12-23-13-4-2-3-5-14(13)24-15/h2-5,15H,6-12H2,1H3,(H,18,25)
InChIKeyOKRYGMUXJHGEAK-UHFFFAOYSA-N
XLogP0.49
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 17322150
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 8655715
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
CID 131740216
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 17322160) is 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is OKRYGMUXJHGEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-22-11-6-18-17(25)20-9-7-19(8-10-20)16(21)15-12-23-13-4-2-3-5-14(13)24-15/h2-5,15H,6-12H2,1H3,(H,18,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 365.46 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17322160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).