N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

C21H21FN2O2S — CID 70259655

IUPACN-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC[C@H]1OCC2(c3ccccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H21FN2O2S/c1-2-18-16-12-27-20(23-19(25)14-8-4-3-5-9-14)24-21(16,13-26-18)15-10-6-7-11-17(15)22/h3-11,16,18H,2,12-13H2,1H3,(H,23,24,25)/t16-,18-,21?/m1/s1
InChIKeyXPPIJSSVMAZGRV-XXTRANHVSA-N
MW384.48 g/mol
LogP3.98
Rot. Bonds3

About N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 70259655) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID70259655
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC NameN-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC[C@H]1OCC2(c3ccccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H21FN2O2S/c1-2-18-16-12-27-20(23-19(25)14-8-4-3-5-9-14)24-21(16,13-26-18)15-10-6-7-11-17(15)22/h3-11,16,18H,2,12-13H2,1H3,(H,23,24,25)/t16-,18-,21?/m1/s1
InChIKeyXPPIJSSVMAZGRV-XXTRANHVSA-N
XLogP3.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 70259655) is N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is CC[C@H]1OCC2(c3ccccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12.
What is the InChIKey of N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is XPPIJSSVMAZGRV-XXTRANHVSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-2-18-16-12-27-20(23-19(25)14-8-4-3-5-9-14)24-21(16,13-26-18)15-10-6-7-11-17(15)22/h3-11,16,18H,2,12-13H2,1H3,(H,23,24,25)/t16-,18-,21?/m1/s1.
What are the key properties of N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 384.48 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 70259655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).