2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one

C17H22N2OS — CID 59485292

IUPAC2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one
SMILESCCN(C1=NC(=O)C2CCCCCC2S1)c1ccccc1
InChIInChI=1S/C17H22N2OS/c1-2-19(13-9-5-3-6-10-13)17-18-16(20)14-11-7-4-8-12-15(14)21-17/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3
InChIKeyYLCZRFHWULCITO-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.09
Rot. Bonds2

About 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one

2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one (PubChem CID 59485292) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one.

Molecular Properties

Compound Name2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one
PubChem CID59485292
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one
SMILESCCN(C1=NC(=O)C2CCCCCC2S1)c1ccccc1
InChIInChI=1S/C17H22N2OS/c1-2-19(13-9-5-3-6-10-13)17-18-16(20)14-11-7-4-8-12-15(14)21-17/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3
InChIKeyYLCZRFHWULCITO-UHFFFAOYSA-N
XLogP4.09
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one with MolForge

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Related Compounds

3-[4-[ethyl-(4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-2-yl)amino]phenyl]propanoic acid
CID 59485320
2-[methyl(propan-2-yl)amino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
CID 59485137
6,6-dimethyl-2-[N-propyl-4-(trifluoromethyl)anilino]-5,7,8,8a-tetrahydro-4aH-1,3-benzothiazin-4-one
CID 59485334
N-cyclopentyl-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109249620
3-N-cyclohexyl-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112942468
N-cyclohexyl-6-(N-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109364018
1-N',3-N'-bis(cyclohexanecarbothioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 10230476
3-cyclohexyl-1-ethyl-1-phenylurea
CID 17371090
N-ethyl-N-phenylcyclohexanecarboxamide
CID 3884538
2-(N-ethylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62753483
2-(N-ethylanilino)-1,3-benzoxazin-4-one
CID 59485236
N-ethyl-4-(2-ethylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 112900846

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one?
The IUPAC name of 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one (CID 59485292) is 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one.
What is the SMILES notation for 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one?
The canonical SMILES for 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one is CCN(C1=NC(=O)C2CCCCCC2S1)c1ccccc1.
What is the InChIKey of 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one?
The InChIKey is YLCZRFHWULCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-19(13-9-5-3-6-10-13)17-18-16(20)14-11-7-4-8-12-15(14)21-17/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3.
What are the key properties of 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one?
2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one has a molecular weight of 302.44 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylanilino)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[e][1,3]thiazin-4-one is sourced from PubChem (CID 59485292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).