3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one

C16H19N3O2S — CID 15617571

IUPAC3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one
SMILESCCN1N=C(c2ccc3c(c2)CCCC(=O)N3)C(C)SC1=O
InChIInChI=1S/C16H19N3O2S/c1-3-19-16(21)22-10(2)15(18-19)12-7-8-13-11(9-12)5-4-6-14(20)17-13/h7-10H,3-6H2,1-2H3,(H,17,20)
InChIKeyAUTVHJDFUNBEHS-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.24
Rot. Bonds2

About 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one

3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one (PubChem CID 15617571) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one
PubChem CID15617571
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one
SMILESCCN1N=C(c2ccc3c(c2)CCCC(=O)N3)C(C)SC1=O
InChIInChI=1S/C16H19N3O2S/c1-3-19-16(21)22-10(2)15(18-19)12-7-8-13-11(9-12)5-4-6-14(20)17-13/h7-10H,3-6H2,1-2H3,(H,17,20)
InChIKeyAUTVHJDFUNBEHS-UHFFFAOYSA-N
XLogP3.24
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165333
7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride
CID 42960457
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
7-(2-aminoethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82190756
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62677640
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
6-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3,4-dihydro-1H-quinolin-2-one
CID 23471549
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one (CID 15617571) is 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one is CCN1N=C(c2ccc3c(c2)CCCC(=O)N3)C(C)SC1=O.
What is the InChIKey of 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one?
The InChIKey is AUTVHJDFUNBEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-19-16(21)22-10(2)15(18-19)12-7-8-13-11(9-12)5-4-6-14(20)17-13/h7-10H,3-6H2,1-2H3,(H,17,20).
What are the key properties of 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one?
3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one has a molecular weight of 317.41 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 15617571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).