N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H21NO3S — CID 133161839

IUPACN-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCSC1CCCC1)C1COc2ccccc2O1
InChIInChI=1S/C16H21NO3S/c18-16(17-9-10-21-12-5-1-2-6-12)15-11-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,12,15H,1-2,5-6,9-11H2,(H,17,18)
InChIKeyMHXYOQNRQKRQKZ-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.62
Rot. Bonds5

About N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 133161839) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID133161839
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC NameN-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCSC1CCCC1)C1COc2ccccc2O1
InChIInChI=1S/C16H21NO3S/c18-16(17-9-10-21-12-5-1-2-6-12)15-11-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,12,15H,1-2,5-6,9-11H2,(H,17,18)
InChIKeyMHXYOQNRQKRQKZ-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-cyclohexylsulfanylethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125177462
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100507831
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 129380053
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113245084
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
(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
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 133161839) is N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCSC1CCCC1)C1COc2ccccc2O1.
What is the InChIKey of N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MHXYOQNRQKRQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-16(17-9-10-21-12-5-1-2-6-12)15-11-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,12,15H,1-2,5-6,9-11H2,(H,17,18).
What are the key properties of N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 307.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 133161839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).