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

C21H20FN3O3S — CID 134953785

IUPACN-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(F)c([C@]23COC[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C21H20FN3O3S/c1-13(26)23-16-7-8-18(22)17(9-16)21-12-28-10-15(21)11-29-20(25-21)24-19(27)14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H,23,26)(H,24,25,27)/t15-,21-/m0/s1
InChIKeyDONORWLQIVYPDK-BTYIYWSLSA-N
MW413.47 g/mol
LogP3.16
Rot. Bonds3

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

N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 134953785) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID134953785
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(F)c([C@]23COC[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C21H20FN3O3S/c1-13(26)23-16-7-8-18(22)17(9-16)21-12-28-10-15(21)11-29-20(25-21)24-19(27)14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H,23,26)(H,24,25,27)/t15-,21-/m0/s1
InChIKeyDONORWLQIVYPDK-BTYIYWSLSA-N
XLogP3.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 134953785) is N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is CC(=O)Nc1ccc(F)c([C@]23COC[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1.
What is the InChIKey of N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is DONORWLQIVYPDK-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-13(26)23-16-7-8-18(22)17(9-16)21-12-28-10-15(21)11-29-20(25-21)24-19(27)14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H,23,26)(H,24,25,27)/t15-,21-/m0/s1.
What are the key properties of N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,7aS)-7a-(5-acetamido-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 134953785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).