1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

C16H22N6OS — CID 124777152

IUPAC1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CCS[C@@H]2CCCC[C@H]21)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H22N6OS/c1-21(16-14-15(18-9-17-14)19-10-20-16)8-13(23)22-6-7-24-12-5-3-2-4-11(12)22/h9-12H,2-8H2,1H3,(H,17,18,19,20)/t11-,12-/m1/s1
InChIKeyMHMCNZMZNRBKAV-VXGBXAGGSA-N
MW346.46 g/mol
LogP1.68
Rot. Bonds3

About 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (PubChem CID 124777152) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
PubChem CID124777152
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CCS[C@@H]2CCCC[C@H]21)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H22N6OS/c1-21(16-14-15(18-9-17-14)19-10-20-16)8-13(23)22-6-7-24-12-5-3-2-4-11(12)22/h9-12H,2-8H2,1H3,(H,17,18,19,20)/t11-,12-/m1/s1
InChIKeyMHMCNZMZNRBKAV-VXGBXAGGSA-N
XLogP1.68
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The IUPAC name of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (CID 124777152) is 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is CN(CC(=O)N1CCS[C@@H]2CCCC[C@H]21)c1ncnc2nc[nH]c12.
What is the InChIKey of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The InChIKey is MHMCNZMZNRBKAV-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-21(16-14-15(18-9-17-14)19-10-20-16)8-13(23)22-6-7-24-12-5-3-2-4-11(12)22/h9-12H,2-8H2,1H3,(H,17,18,19,20)/t11-,12-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone has a molecular weight of 346.46 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is sourced from PubChem (CID 124777152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).