N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C15H16N2O3S2 — CID 56810492

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S2/c1-9-13(22-15(21)16-9)6-14(18)17(2)7-10-3-4-11-12(5-10)20-8-19-11/h3-5H,6-8H2,1-2H3,(H,16,21)
InChIKeyPXYUBOIPYOLDDW-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.04
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 56810492) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID56810492
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S2/c1-9-13(22-15(21)16-9)6-14(18)17(2)7-10-3-4-11-12(5-10)20-8-19-11/h3-5H,6-8H2,1-2H3,(H,16,21)
InChIKeyPXYUBOIPYOLDDW-UHFFFAOYSA-N
XLogP3.04
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 103606092
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 39628059
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 62081233
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 56810492) is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is PXYUBOIPYOLDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-9-13(22-15(21)16-9)6-14(18)17(2)7-10-3-4-11-12(5-10)20-8-19-11/h3-5H,6-8H2,1-2H3,(H,16,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 336.44 g/mol, XLogP of 3.04, 4 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)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 56810492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).