1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide

C18H17N3O5S — CID 4790872

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1cccs1
InChIInChI=1S/C18H17N3O5S/c22-16-8-11(17(23)19-20-18(24)15-2-1-7-27-15)10-21(16)12-3-4-13-14(9-12)26-6-5-25-13/h1-4,7,9,11H,5-6,8,10H2,(H,19,23)(H,20,24)
InChIKeyJIRLNUUJEFUVAL-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.33
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide (PubChem CID 4790872) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide
PubChem CID4790872
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1cccs1
InChIInChI=1S/C18H17N3O5S/c22-16-8-11(17(23)19-20-18(24)15-2-1-7-27-15)10-21(16)12-3-4-13-14(9-12)26-6-5-25-13/h1-4,7,9,11H,5-6,8,10H2,(H,19,23)(H,20,24)
InChIKeyJIRLNUUJEFUVAL-UHFFFAOYSA-N
XLogP1.33
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 43002273
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9405761
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]pyrrolidine-3-carboxamide
CID 39986105
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 43004102
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 41136120
N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 41101538
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 7977911
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
CID 7977385
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 41135075

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide (CID 4790872) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide is O=C(NNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1cccs1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide?
The InChIKey is JIRLNUUJEFUVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c22-16-8-11(17(23)19-20-18(24)15-2-1-7-27-15)10-21(16)12-3-4-13-14(9-12)26-6-5-25-13/h1-4,7,9,11H,5-6,8,10H2,(H,19,23)(H,20,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide has a molecular weight of 387.42 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide is sourced from PubChem (CID 4790872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).