N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide

C13H17NO3S — CID 115167257

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
SMILESCN(Cc1ccc2c(c1)OCCCO2)C(=O)CS
InChIInChI=1S/C13H17NO3S/c1-14(13(15)9-18)8-10-3-4-11-12(7-10)17-6-2-5-16-11/h3-4,7,18H,2,5-6,8-9H2,1H3
InChIKeyHLGQJLAVNGOVIO-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.74
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide (PubChem CID 115167257) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
PubChem CID115167257
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
SMILESCN(Cc1ccc2c(c1)OCCCO2)C(=O)CS
InChIInChI=1S/C13H17NO3S/c1-14(13(15)9-18)8-10-3-4-11-12(7-10)17-6-2-5-16-11/h3-4,7,18H,2,5-6,8-9H2,1H3
InChIKeyHLGQJLAVNGOVIO-UHFFFAOYSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166358
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
CID 115167016
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34764567
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
3-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
CID 81070909
3-(cyclopropylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide
CID 60936891

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide (CID 115167257) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide is CN(Cc1ccc2c(c1)OCCCO2)C(=O)CS.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide?
The InChIKey is HLGQJLAVNGOVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14(13(15)9-18)8-10-3-4-11-12(7-10)17-6-2-5-16-11/h3-4,7,18H,2,5-6,8-9H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide has a molecular weight of 267.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide is sourced from PubChem (CID 115167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).