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

C24H25FN4O2S — CID 118956598

IUPACN-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC=CCN1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(NC(C)=O)ccc2F)C1
InChIInChI=1S/C24H25FN4O2S/c1-3-11-29-13-18-14-32-23(27-22(31)17-7-5-4-6-8-17)28-24(18,15-29)20-12-19(26-16(2)30)9-10-21(20)25/h3-10,12,18H,1,11,13-15H2,2H3,(H,26,30)(H,27,28,31)/t18-,24-/m0/s1
InChIKeyGOGPZNVSRIJTRR-UUOWRZLLSA-N
MW452.56 g/mol
LogP3.63
Rot. Bonds5

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

N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 118956598) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID118956598
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC=CCN1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(NC(C)=O)ccc2F)C1
InChIInChI=1S/C24H25FN4O2S/c1-3-11-29-13-18-14-32-23(27-22(31)17-7-5-4-6-8-17)28-24(18,15-29)20-12-19(26-16(2)30)9-10-21(20)25/h3-10,12,18H,1,11,13-15H2,2H3,(H,26,30)(H,27,28,31)/t18-,24-/m0/s1
InChIKeyGOGPZNVSRIJTRR-UUOWRZLLSA-N
XLogP3.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 118956598) is N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is C=CCN1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(NC(C)=O)ccc2F)C1.
What is the InChIKey of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is GOGPZNVSRIJTRR-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-3-11-29-13-18-14-32-23(27-22(31)17-7-5-4-6-8-17)28-24(18,15-29)20-12-19(26-16(2)30)9-10-21(20)25/h3-10,12,18H,1,11,13-15H2,2H3,(H,26,30)(H,27,28,31)/t18-,24-/m0/s1.
What are the key properties of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-6-prop-2-enyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 118956598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).