N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

C21H21FN4O2S — CID 118956622

IUPACN-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(F)c([C@]23CNC[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C21H21FN4O2S/c1-13(27)24-16-7-8-18(22)17(9-16)21-12-23-10-15(21)11-29-20(26-21)25-19(28)14-5-3-2-4-6-14/h2-9,15,23H,10-12H2,1H3,(H,24,27)(H,25,26,28)/t15-,21-/m0/s1
InChIKeyYVZYBVGRCVODMF-BTYIYWSLSA-N
MW412.49 g/mol
LogP2.73
Rot. Bonds3

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

N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 118956622) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID118956622
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(F)c([C@]23CNC[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C21H21FN4O2S/c1-13(27)24-16-7-8-18(22)17(9-16)21-12-23-10-15(21)11-29-20(26-21)25-19(28)14-5-3-2-4-6-14/h2-9,15,23H,10-12H2,1H3,(H,24,27)(H,25,26,28)/t15-,21-/m0/s1
InChIKeyYVZYBVGRCVODMF-BTYIYWSLSA-N
XLogP2.73
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide (CID 118956622) is N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is CC(=O)Nc1ccc(F)c([C@]23CNC[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1.
What is the InChIKey of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is YVZYBVGRCVODMF-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-13(27)24-16-7-8-18(22)17(9-16)21-12-23-10-15(21)11-29-20(26-21)25-19(28)14-5-3-2-4-6-14/h2-9,15,23H,10-12H2,1H3,(H,24,27)(H,25,26,28)/t15-,21-/m0/s1.
What are the key properties of N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,7aS)-7a-(5-acetamido-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 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)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 118956622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).