N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide

C13H16N4O4S — CID 78453382

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
SMILESO=C(CSC1NNCC(=O)N1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O4S/c18-11-5-15-17-13(16-11)22-6-12(19)14-4-8-1-2-9-10(3-8)21-7-20-9/h1-3,13,15,17H,4-7H2,(H,14,19)(H,16,18)
InChIKeyUWORWERUSACNEI-UHFFFAOYSA-N
MW324.36 g/mol
LogP-0.73
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide (PubChem CID 78453382) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
PubChem CID78453382
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
SMILESO=C(CSC1NNCC(=O)N1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O4S/c18-11-5-15-17-13(16-11)22-6-12(19)14-4-8-1-2-9-10(3-8)21-7-20-9/h1-3,13,15,17H,4-7H2,(H,14,19)(H,16,18)
InChIKeyUWORWERUSACNEI-UHFFFAOYSA-N
XLogP-0.73
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(2-hydroxyethyl)-2-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 171647343
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
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N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
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CID 112522048
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
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CID 3163440
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CID 18108119
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide (CID 78453382) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide is O=C(CSC1NNCC(=O)N1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
The InChIKey is UWORWERUSACNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c18-11-5-15-17-13(16-11)22-6-12(19)14-4-8-1-2-9-10(3-8)21-7-20-9/h1-3,13,15,17H,4-7H2,(H,14,19)(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide has a molecular weight of 324.36 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 78453382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).