1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide

C30H29N9O3S2 — CID 175935148

About 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide

1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide (PubChem CID 175935148) has the molecular formula C30H29N9O3S2 and a molecular weight of 627.76 g/mol. Its IUPAC name is 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide
• PubChem CID: 175935148
• Molecular Formula: C30H29N9O3S2
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.18
• IUPAC Name: 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(CCNC(=O)c2ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc2)CC1
• InChI: InChI=1S/C30H29N9O3S2/c31-26(40)21-10-14-38(15-11-21)16-12-32-27(41)22-8-6-19(7-9-22)23-18-44-30(34-23)39-28(42)25(35-36-29-33-13-17-43-29)24(37-39)20-4-2-1-3-5-20/h1-9,13,17-18,21,37H,10-12,14-16H2,(H2,31,40)(H,32,41)/b36-35+
• InChIKey: ILCZEKPEKILNBZ-ULDVOPSXSA-N
• XLogP: 4.76
• TPSA: 163.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide (CID 175935148) is 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCNC(=O)c2ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc2)CC1.

What is the InChIKey of 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide?

The InChIKey is ILCZEKPEKILNBZ-ULDVOPSXSA-N. The full InChI is InChI=1S/C30H29N9O3S2/c31-26(40)21-10-14-38(15-11-21)16-12-32-27(41)22-8-6-19(7-9-22)23-18-44-30(34-23)39-28(42)25(35-36-29-33-13-17-43-29)24(37-39)20-4-2-1-3-5-20/h1-9,13,17-18,21,37H,10-12,14-16H2,(H2,31,40)(H,32,41)/b36-35+.

What are the key properties of 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide?

1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 175935148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).