2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one

C20H28N2O3S — CID 59485218

IUPAC2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
SMILESCCN(C1=NC(=O)C2CCCCCCC2S1)c1ccc(OCOC)cc1
InChIInChI=1S/C20H28N2O3S/c1-3-22(15-10-12-16(13-11-15)25-14-24-2)20-21-19(23)17-8-6-4-5-7-9-18(17)26-20/h10-13,17-18H,3-9,14H2,1-2H3
InChIKeyIFRIWGJRPIBVOD-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.46
Rot. Bonds5

About 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one

2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one (PubChem CID 59485218) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one.

Molecular Properties

Compound Name2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
PubChem CID59485218
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
SMILESCCN(C1=NC(=O)C2CCCCCCC2S1)c1ccc(OCOC)cc1
InChIInChI=1S/C20H28N2O3S/c1-3-22(15-10-12-16(13-11-15)25-14-24-2)20-21-19(23)17-8-6-4-5-7-9-18(17)26-20/h10-13,17-18H,3-9,14H2,1-2H3
InChIKeyIFRIWGJRPIBVOD-UHFFFAOYSA-N
XLogP4.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
The IUPAC name of 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one (CID 59485218) is 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one.
What is the SMILES notation for 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
The canonical SMILES for 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one is CCN(C1=NC(=O)C2CCCCCCC2S1)c1ccc(OCOC)cc1.
What is the InChIKey of 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
The InChIKey is IFRIWGJRPIBVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-3-22(15-10-12-16(13-11-15)25-14-24-2)20-21-19(23)17-8-6-4-5-7-9-18(17)26-20/h10-13,17-18H,3-9,14H2,1-2H3.
What are the key properties of 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one?
2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one has a molecular weight of 376.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-(methoxymethoxy)anilino]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one is sourced from PubChem (CID 59485218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).