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

C15H26N2OS — CID 120636655

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCSC3CCCCC32)CCN1
InChIInChI=1S/C15H26N2OS/c1-11-10-12(6-7-16-11)15(18)17-8-9-19-14-5-3-2-4-13(14)17/h11-14,16H,2-10H2,1H3/t11-,12-,13?,14?/m0/s1
InChIKeyBNVJLLMYKGEZSN-FEPKRQSRSA-N
MW282.45 g/mol
LogP2.26
Rot. Bonds1

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120636655) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120636655
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCSC3CCCCC32)CCN1
InChIInChI=1S/C15H26N2OS/c1-11-10-12(6-7-16-11)15(18)17-8-9-19-14-5-3-2-4-13(14)17/h11-14,16H,2-10H2,1H3/t11-,12-,13?,14?/m0/s1
InChIKeyBNVJLLMYKGEZSN-FEPKRQSRSA-N
XLogP2.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2,3-dimethylthiomorpholin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120634084
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617962
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(9-amino-3-bicyclo[3.3.1]nonanyl)methanone;hydrochloride
CID 120992046
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone
CID 119807396
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119807395
[2-(hydroxymethyl)piperidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106738823
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[(2S,4S)-2-methylpiperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 120620099
[2-(4-fluorophenyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120637114
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
[2-(5-methylfuran-2-yl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120637389
3-[1-(2-methylpiperidine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 106739919

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120636655) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCSC3CCCCC32)CCN1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is BNVJLLMYKGEZSN-FEPKRQSRSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-11-10-12(6-7-16-11)15(18)17-8-9-19-14-5-3-2-4-13(14)17/h11-14,16H,2-10H2,1H3/t11-,12-,13?,14?/m0/s1.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 282.45 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120636655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).