(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone

C20H25N3O2S — CID 24981679

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCS/C1=N\c1ccccc1C(C)C
InChIInChI=1S/C20H25N3O2S/c1-5-16-18(14(4)25-22-16)19(24)23-11-8-12-26-20(23)21-17-10-7-6-9-15(17)13(2)3/h6-7,9-10,13H,5,8,11-12H2,1-4H3/b21-20-
InChIKeyIDGLXNMHFHSTJB-MRCUWXFGSA-N
MW371.51 g/mol
LogP4.94
Rot. Bonds4

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone (PubChem CID 24981679) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
PubChem CID24981679
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCS/C1=N\c1ccccc1C(C)C
InChIInChI=1S/C20H25N3O2S/c1-5-16-18(14(4)25-22-16)19(24)23-11-8-12-26-20(23)21-17-10-7-6-9-15(17)13(2)3/h6-7,9-10,13H,5,8,11-12H2,1-4H3/b21-20-
InChIKeyIDGLXNMHFHSTJB-MRCUWXFGSA-N
XLogP4.94
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone (CID 24981679) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone is CCc1noc(C)c1C(=O)N1CCCS/C1=N\c1ccccc1C(C)C.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The InChIKey is IDGLXNMHFHSTJB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-5-16-18(14(4)25-22-16)19(24)23-11-8-12-26-20(23)21-17-10-7-6-9-15(17)13(2)3/h6-7,9-10,13H,5,8,11-12H2,1-4H3/b21-20-.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone has a molecular weight of 371.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone is sourced from PubChem (CID 24981679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).