2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C15H16Br2N4O4S — CID 160569244

About 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 160569244) has the molecular formula C15H16Br2N4O4S and a molecular weight of 508.19 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 160569244
• Molecular Formula: C15H16Br2N4O4S
• Molecular Weight: 508.19 g/mol
• Exact Mass: 505.93
• IUPAC Name: 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)C1=NC(Br)=C(Br)C1
• InChI: InChI=1S/C15H16Br2N4O4S/c1-25-10-6-21(15-18-5-11(26-15)14(23)24)3-2-8(10)20-13(22)9-4-7(16)12(17)19-9/h5,8,10H,2-4,6H2,1H3,(H,20,22)(H,23,24)/t8-,10+/m1/s1
• InChIKey: RAIIIROTKPYKKS-SCZZXKLOSA-N
• XLogP: 2.35
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.19
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 160569244) is 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)C1=NC(Br)=C(Br)C1.

What is the InChIKey of 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is RAIIIROTKPYKKS-SCZZXKLOSA-N. The full InChI is InChI=1S/C15H16Br2N4O4S/c1-25-10-6-21(15-18-5-11(26-15)14(23)24)3-2-8(10)20-13(22)9-4-7(16)12(17)19-9/h5,8,10H,2-4,6H2,1H3,(H,20,22)(H,23,24)/t8-,10+/m1/s1.

What are the key properties of 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 508.19 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 160569244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).