N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide

C13H15N3O4S — CID 4898872

IUPACN-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide
SMILESCN(C(=O)S(C)(=O)=O)c1ccc2c(c1)nc1n2CCOC1
InChIInChI=1S/C13H15N3O4S/c1-15(13(17)21(2,18)19)9-3-4-11-10(7-9)14-12-8-20-6-5-16(11)12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGDNJFORVKYPJTQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.17
Rot. Bonds1

About N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide

N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide (PubChem CID 4898872) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide
PubChem CID4898872
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide
SMILESCN(C(=O)S(C)(=O)=O)c1ccc2c(c1)nc1n2CCOC1
InChIInChI=1S/C13H15N3O4S/c1-15(13(17)21(2,18)19)9-3-4-11-10(7-9)14-12-8-20-6-5-16(11)12/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGDNJFORVKYPJTQ-UHFFFAOYSA-N
XLogP1.17
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide
CID 4895695
ethyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
CID 4897177
[4-(4-chlorophenyl)piperazin-1-yl]-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)methanone
CID 53299123
N-(3-piperidin-1-ylpropyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 22579615
N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 4889371
N-[(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 22579619
ethyl 1-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carbonyl)piperidine-3-carboxylate
CID 46355194
N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanamide
CID 4893629
[5-(4-chloro-2-methoxyphenyl)-1-ethylpyrazol-3-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
CID 89459791
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)acetamide
CID 4889634
(3S)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylic acid
CID 94217380
2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide?
The IUPAC name of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide (CID 4898872) is N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide.
What is the SMILES notation for N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide?
The canonical SMILES for N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide is CN(C(=O)S(C)(=O)=O)c1ccc2c(c1)nc1n2CCOC1.
What is the InChIKey of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide?
The InChIKey is GDNJFORVKYPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-15(13(17)21(2,18)19)9-3-4-11-10(7-9)14-12-8-20-6-5-16(11)12/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide?
N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide has a molecular weight of 309.35 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-methylsulfonylformamide is sourced from PubChem (CID 4898872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).