2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

C18H23F3N2O4S — CID 100897063

IUPAC2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESO=C(CN1CCS(=O)(=O)[C@@H]2CCCC[C@H]21)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)27-15-7-3-1-5-13(15)11-22-17(24)12-23-9-10-28(25,26)16-8-4-2-6-14(16)23/h1,3,5,7,14,16H,2,4,6,8-12H2,(H,22,24)/t14-,16-/m1/s1
InChIKeyNDBHHJBXZWLZJD-GDBMZVCRSA-N
MW420.45 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 100897063) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID100897063
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESO=C(CN1CCS(=O)(=O)[C@@H]2CCCC[C@H]21)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)27-15-7-3-1-5-13(15)11-22-17(24)12-23-9-10-28(25,26)16-8-4-2-6-14(16)23/h1,3,5,7,14,16H,2,4,6,8-12H2,(H,22,24)/t14-,16-/m1/s1
InChIKeyNDBHHJBXZWLZJD-GDBMZVCRSA-N
XLogP2.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[(4aR,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 100897065
2-(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 71858505
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51286450
2-(4-ethylpiperazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;formic acid
CID 154911848
1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166199992
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 35427329
2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 30671216
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 30094410
1-(2-hydroxycyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 110933206
N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-2-carboxamide
CID 61254583
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728
2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 56500927

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (CID 100897063) is 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is O=C(CN1CCS(=O)(=O)[C@@H]2CCCC[C@H]21)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is NDBHHJBXZWLZJD-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c19-18(20,21)27-15-7-3-1-5-13(15)11-22-17(24)12-23-9-10-28(25,26)16-8-4-2-6-14(16)23/h1,3,5,7,14,16H,2,4,6,8-12H2,(H,22,24)/t14-,16-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 420.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 100897063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).