N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide

C25H31ClN6O4S — CID 139509563

About N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide

N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide (PubChem CID 139509563) has the molecular formula C25H31ClN6O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
• PubChem CID: 139509563
• Molecular Formula: C25H31ClN6O4S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
• SMILES: CN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(N4CCC(C)(CN)CC4)c(=O)[nH]3)c2Cl)=C(O)C1(C)C
• InChI: InChI=1S/C25H31ClN6O4S/c1-24(2)19(33)17(23(36)31(24)4)21(34)29-14-6-5-7-15(18(14)26)37-16-12-28-20(22(35)30-16)32-10-8-25(3,13-27)9-11-32/h5-7,12,33H,8-11,13,27H2,1-4H3,(H,29,34)(H,30,35)
• InChIKey: CBOCQLZMHZVDIW-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 144.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?

The IUPAC name of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide (CID 139509563) is N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide.

What is the SMILES notation for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?

The canonical SMILES for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide is CN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(N4CCC(C)(CN)CC4)c(=O)[nH]3)c2Cl)=C(O)C1(C)C.

What is the InChIKey of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?

The InChIKey is CBOCQLZMHZVDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O4S/c1-24(2)19(33)17(23(36)31(24)4)21(34)29-14-6-5-7-15(18(14)26)37-16-12-28-20(22(35)30-16)32-10-8-25(3,13-27)9-11-32/h5-7,12,33H,8-11,13,27H2,1-4H3,(H,29,34)(H,30,35).

What are the key properties of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?

N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide is sourced from PubChem (CID 139509563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).