N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide

C19H19N3O4S — CID 78232073

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
SMILESO=C(CSC1NC(=O)CC(c2ccccc2)N1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O4S/c23-17-9-14(12-4-2-1-3-5-12)21-19(22-17)27-10-18(24)20-13-6-7-15-16(8-13)26-11-25-15/h1-8,14,19,21H,9-11H2,(H,20,24)(H,22,23)
InChIKeyYZNYLDFVKNXNRY-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.22
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide (PubChem CID 78232073) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
PubChem CID78232073
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
SMILESO=C(CSC1NC(=O)CC(c2ccccc2)N1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O4S/c23-17-9-14(12-4-2-1-3-5-12)21-19(22-17)27-10-18(24)20-13-6-7-15-16(8-13)26-11-25-15/h1-8,14,19,21H,9-11H2,(H,20,24)(H,22,23)
InChIKeyYZNYLDFVKNXNRY-UHFFFAOYSA-N
XLogP2.22
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 78208831
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 78497147
2-phenacylsulfanyl-6-phenyl-1,3-diazinan-4-one
CID 78208401
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176
N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234677
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119668960
3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823472
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78311462
N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide (CID 78232073) is N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide is O=C(CSC1NC(=O)CC(c2ccccc2)N1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
The InChIKey is YZNYLDFVKNXNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-17-9-14(12-4-2-1-3-5-12)21-19(22-17)27-10-18(24)20-13-6-7-15-16(8-13)26-11-25-15/h1-8,14,19,21H,9-11H2,(H,20,24)(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide has a molecular weight of 385.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 78232073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).