(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C16H20N2O4S — CID 8763529

IUPAC(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CSC1CCCC1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H20N2O4S/c19-15(10-23-11-5-1-2-6-11)17-18-16(20)14-9-21-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyDEEDFUMEINHOMA-AWEZNQCLSA-N
MW336.41 g/mol
LogP1.65
Rot. Bonds4

About (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 8763529) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID8763529
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CSC1CCCC1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H20N2O4S/c19-15(10-23-11-5-1-2-6-11)17-18-16(20)14-9-21-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyDEEDFUMEINHOMA-AWEZNQCLSA-N
XLogP1.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
(3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7957374
(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 6599199
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915
(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2126886
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 8763529) is (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CSC1CCCC1)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is DEEDFUMEINHOMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-15(10-23-11-5-1-2-6-11)17-18-16(20)14-9-21-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,17,19)(H,18,20)/t14-/m0/s1.
What are the key properties of (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 336.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 8763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).