N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide

C16H21NO3S2 — CID 34673752

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@@H]1CCSS1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO3S2/c18-16(4-2-1-3-13-7-8-21-22-13)17-10-12-5-6-14-15(9-12)20-11-19-14/h5-6,9,13H,1-4,7-8,10-11H2,(H,17,18)/t13-/m1/s1
InChIKeyVNUQWUUALQODGY-CYBMUJFWSA-N
MW339.48 g/mol
LogP3.75
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide (PubChem CID 34673752) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
PubChem CID34673752
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@@H]1CCSS1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO3S2/c18-16(4-2-1-3-13-7-8-21-22-13)17-10-12-5-6-14-15(9-12)20-11-19-14/h5-6,9,13H,1-4,7-8,10-11H2,(H,17,18)/t13-/m1/s1
InChIKeyVNUQWUUALQODGY-CYBMUJFWSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-(dithiolan-3-yl)pentanamide
CID 142724857
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 66571170
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
5-[(3R)-dithiolan-3-yl]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 97424666
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide
CID 55527747
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
CID 110344538
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide (CID 34673752) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide is O=C(CCCC[C@@H]1CCSS1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
The InChIKey is VNUQWUUALQODGY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO3S2/c18-16(4-2-1-3-13-7-8-21-22-13)17-10-12-5-6-14-15(9-12)20-11-19-14/h5-6,9,13H,1-4,7-8,10-11H2,(H,17,18)/t13-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide has a molecular weight of 339.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 34673752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).