N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C22H24FN3OS — CID 118956636

IUPACN-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC=CCN1C[C@H]2CSC(NC(=O)c3ccccc3)N[C@@]2(c2ccccc2F)C1
InChIInChI=1S/C22H24FN3OS/c1-2-12-26-13-17-14-28-21(24-20(27)16-8-4-3-5-9-16)25-22(17,15-26)18-10-6-7-11-19(18)23/h2-11,17,21,25H,1,12-15H2,(H,24,27)/t17-,21?,22-/m0/s1
InChIKeyWZFFWJRXIDURCZ-OWHMDLSXSA-N
MW397.52 g/mol
LogP3.19
Rot. Bonds5

About N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 118956636) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID118956636
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC NameN-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC=CCN1C[C@H]2CSC(NC(=O)c3ccccc3)N[C@@]2(c2ccccc2F)C1
InChIInChI=1S/C22H24FN3OS/c1-2-12-26-13-17-14-28-21(24-20(27)16-8-4-3-5-9-16)25-22(17,15-26)18-10-6-7-11-19(18)23/h2-11,17,21,25H,1,12-15H2,(H,24,27)/t17-,21?,22-/m0/s1
InChIKeyWZFFWJRXIDURCZ-OWHMDLSXSA-N
XLogP3.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[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-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 118956636) is N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is C=CCN1C[C@H]2CSC(NC(=O)c3ccccc3)N[C@@]2(c2ccccc2F)C1.
What is the InChIKey of N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is WZFFWJRXIDURCZ-OWHMDLSXSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-2-12-26-13-17-14-28-21(24-20(27)16-8-4-3-5-9-16)25-22(17,15-26)18-10-6-7-11-19(18)23/h2-11,17,21,25H,1,12-15H2,(H,24,27)/t17-,21?,22-/m0/s1.
What are the key properties of N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 397.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aS)-7a-(2-fluorophenyl)-6-prop-2-enyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 118956636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).