4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide

C13H23N3O2S — CID 18712933

IUPAC4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cn(CC2CN(C(C)(C)C)CCS2(=O)=O)cn1
InChIInChI=1S/C13H23N3O2S/c1-11-7-15(10-14-11)8-12-9-16(13(2,3)4)5-6-19(12,17)18/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyPMYCAUZCLXEDAP-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.09
Rot. Bonds2

About 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide

4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 18712933) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID18712933
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cn(CC2CN(C(C)(C)C)CCS2(=O)=O)cn1
InChIInChI=1S/C13H23N3O2S/c1-11-7-15(10-14-11)8-12-9-16(13(2,3)4)5-6-19(12,17)18/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyPMYCAUZCLXEDAP-UHFFFAOYSA-N
XLogP1.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 18712933) is 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide is Cc1cn(CC2CN(C(C)(C)C)CCS2(=O)=O)cn1.
What is the InChIKey of 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is PMYCAUZCLXEDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-11-7-15(10-14-11)8-12-9-16(13(2,3)4)5-6-19(12,17)18/h7,10,12H,5-6,8-9H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 285.41 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 18712933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).