N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid

C50H44F2N12O7S2 — CID 158123252

About N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid

N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid (PubChem CID 158123252) has the molecular formula C50H44F2N12O7S2 and a molecular weight of 1027.11 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid
• PubChem CID: 158123252
• Molecular Formula: C50H44F2N12O7S2
• Molecular Weight: 1027.11 g/mol
• Exact Mass: 1026.29
• IUPAC Name: N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid
• SMILES: Nc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1.O=C(Nc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1)c1ccccn1.O=C(O)c1ccccn1
• InChI: InChI=1S/C25H21FN6O3S.C19H18FN5O2S.C6H5NO2/c26-17-5-3-4-16(14-17)23(34)31-10-12-32(13-11-31)25(35)30-24-29-19-8-7-18(15-21(19)36-24)28-22(33)20-6-1-2-9-27-20;20-13-3-1-2-12(10-13)17(26)24-6-8-25(9-7-24)19(27)23-18-22-15-5-4-14(21)11-16(15)28-18;8-6(9)5-3-1-2-4-7-5/h1-9,14-15H,10-13H2,(H,28,33)(H,29,30,35);1-5,10-11H,6-9,21H2,(H,22,23,27);1-4H,(H,8,9)
• InChIKey: FRVWTDCKMDOVKV-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 249.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.11
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid?

The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid (CID 158123252) is N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid.

What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid?

The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid is Nc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1.O=C(Nc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1)c1ccccn1.O=C(O)c1ccccn1.

What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid?

The InChIKey is FRVWTDCKMDOVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3S.C19H18FN5O2S.C6H5NO2/c26-17-5-3-4-16(14-17)23(34)31-10-12-32(13-11-31)25(35)30-24-29-19-8-7-18(15-21(19)36-24)28-22(33)20-6-1-2-9-27-20;20-13-3-1-2-12(10-13)17(26)24-6-8-25(9-7-24)19(27)23-18-22-15-5-4-14(21)11-16(15)28-18;8-6(9)5-3-1-2-4-7-5/h1-9,14-15H,10-13H2,(H,28,33)(H,29,30,35);1-5,10-11H,6-9,21H2,(H,22,23,27);1-4H,(H,8,9).

What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid?

N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid has a molecular weight of 1027.11 g/mol, XLogP of 7.86, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide;4-(3-fluorobenzoyl)-N-[6-(pyridine-2-carbonylamino)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;pyridine-2-carboxylic acid is sourced from PubChem (CID 158123252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).