(5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide

C27H33N7O5 — CID 143990861

About (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide

(5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide (PubChem CID 143990861) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide
• PubChem CID: 143990861
• Molecular Formula: C27H33N7O5
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.25
• IUPAC Name: (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide
• SMILES: CN1CCCN(/C(=N\O)c2cncc(C#C[C@@H]3NC(=O)NC3=O)c2)CC1.CNC(=O)c1cc(OC)ccc1C
• InChI: InChI=1S/C17H20N6O3.C10H13NO2/c1-22-5-2-6-23(8-7-22)15(21-26)13-9-12(10-18-11-13)3-4-14-16(24)20-17(25)19-14;1-7-4-5-8(13-3)6-9(7)10(12)11-2/h9-11,14,26H,2,5-8H2,1H3,(H2,19,20,24,25);4-6H,1-3H3,(H,11,12)/b21-15-;/t14-;/m0./s1
• InChIKey: FGSNYAMDIHAPAX-YZXDGANVSA-N
• XLogP: 0.78
• TPSA: 148.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide?

The IUPAC name of (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide (CID 143990861) is (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide.

What is the SMILES notation for (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide?

The canonical SMILES for (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide is CN1CCCN(/C(=N\O)c2cncc(C#C[C@@H]3NC(=O)NC3=O)c2)CC1.CNC(=O)c1cc(OC)ccc1C.

What is the InChIKey of (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide?

The InChIKey is FGSNYAMDIHAPAX-YZXDGANVSA-N. The full InChI is InChI=1S/C17H20N6O3.C10H13NO2/c1-22-5-2-6-23(8-7-22)15(21-26)13-9-12(10-18-11-13)3-4-14-16(24)20-17(25)19-14;1-7-4-5-8(13-3)6-9(7)10(12)11-2/h9-11,14,26H,2,5-8H2,1H3,(H2,19,20,24,25);4-6H,1-3H3,(H,11,12)/b21-15-;/t14-;/m0./s1.

What are the key properties of (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide?

(5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide has a molecular weight of 535.61 g/mol, XLogP of 0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[5-[(Z)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione;5-methoxy-N,2-dimethylbenzamide is sourced from PubChem (CID 143990861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).