3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

C24H35FN6O3S — CID 163122138

About 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 163122138) has the molecular formula C24H35FN6O3S and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 163122138
• Molecular Formula: C24H35FN6O3S
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: O=C(CC[C@H]1CNC(=O)[C@H]2C[C@H](NC(=S)NCCN3CCOCC3)CN12)NCc1ccc(F)cc1
• InChI: InChI=1S/C24H35FN6O3S/c25-18-3-1-17(2-4-18)14-27-22(32)6-5-20-15-28-23(33)21-13-19(16-31(20)21)29-24(35)26-7-8-30-9-11-34-12-10-30/h1-4,19-21H,5-16H2,(H,27,32)(H,28,33)(H2,26,29,35)/t19-,20-,21+/m0/s1
• InChIKey: BWRZCCPHVGNDJJ-PCCBWWKXSA-N
• XLogP: -0.04
• TPSA: 97.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 163122138) is 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CC[C@H]1CNC(=O)[C@H]2C[C@H](NC(=S)NCCN3CCOCC3)CN12)NCc1ccc(F)cc1.

What is the InChIKey of 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is BWRZCCPHVGNDJJ-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H35FN6O3S/c25-18-3-1-17(2-4-18)14-27-22(32)6-5-20-15-28-23(33)21-13-19(16-31(20)21)29-24(35)26-7-8-30-9-11-34-12-10-30/h1-4,19-21H,5-16H2,(H,27,32)(H,28,33)(H2,26,29,35)/t19-,20-,21+/m0/s1.

What are the key properties of 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?

3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 506.65 g/mol, XLogP of -0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 163122138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).