N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide

C17H23N3O3S — CID 5179797

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
SMILESCC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N3O3S/c1-11-7-17(2,3)19-16(24)20(11)9-15(21)18-8-12-4-5-13-14(6-12)23-10-22-13/h4-6,11H,7-10H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyUJVBEXKCDJJMNK-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide (PubChem CID 5179797) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
PubChem CID5179797
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
SMILESCC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N3O3S/c1-11-7-17(2,3)19-16(24)20(11)9-15(21)18-8-12-4-5-13-14(6-12)23-10-22-13/h4-6,11H,7-10H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyUJVBEXKCDJJMNK-UHFFFAOYSA-N
XLogP1.78
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide (CID 5179797) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide is CC1CC(C)(C)NC(=S)N1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
The InChIKey is UJVBEXKCDJJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-7-17(2,3)19-16(24)20(11)9-15(21)18-8-12-4-5-13-14(6-12)23-10-22-13/h4-6,11H,7-10H2,1-3H3,(H,18,21)(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide has a molecular weight of 349.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide is sourced from PubChem (CID 5179797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).