[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone

C14H17BrN2OS — CID 129402805

IUPAC[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone
SMILESO=C(c1ncccc1Br)N1CCS[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H17BrN2OS/c15-10-4-3-7-16-13(10)14(18)17-8-9-19-12-6-2-1-5-11(12)17/h3-4,7,11-12H,1-2,5-6,8-9H2/t11-,12-/m1/s1
InChIKeyOFNLLAICFPFMKX-VXGBXAGGSA-N
MW341.27 g/mol
LogP3.34
Rot. Bonds1

About [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone

[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone (PubChem CID 129402805) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone
PubChem CID129402805
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone
SMILESO=C(c1ncccc1Br)N1CCS[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H17BrN2OS/c15-10-4-3-7-16-13(10)14(18)17-8-9-19-12-6-2-1-5-11(12)17/h3-4,7,11-12H,1-2,5-6,8-9H2/t11-,12-/m1/s1
InChIKeyOFNLLAICFPFMKX-VXGBXAGGSA-N
XLogP3.34
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone?
The IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone (CID 129402805) is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone.
What is the SMILES notation for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone?
The canonical SMILES for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone is O=C(c1ncccc1Br)N1CCS[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone?
The InChIKey is OFNLLAICFPFMKX-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c15-10-4-3-7-16-13(10)14(18)17-8-9-19-12-6-2-1-5-11(12)17/h3-4,7,11-12H,1-2,5-6,8-9H2/t11-,12-/m1/s1.
What are the key properties of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone?
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone has a molecular weight of 341.27 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 129402805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).