2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

C21H26ClN7O5S2 — CID 10099218

About 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (PubChem CID 10099218) has the molecular formula C21H26ClN7O5S2 and a molecular weight of 556.07 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• PubChem CID: 10099218
• Molecular Formula: C21H26ClN7O5S2
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.11
• IUPAC Name: 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
• InChI: InChI=1S/C21H26ClN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)/t16-/m0/s1
• InChIKey: RCRCIDZJGYMMJX-INIZCTEOSA-N
• XLogP: 0.05
• TPSA: 181.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (CID 10099218) is 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is NC(N)=NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1.

What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The InChIKey is RCRCIDZJGYMMJX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)/t16-/m0/s1.

What are the key properties of 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide has a molecular weight of 556.07 g/mol, XLogP of 0.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is sourced from PubChem (CID 10099218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).