N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate

C56H57N13O9S2 — CID 157100692

About N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate

N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate (PubChem CID 157100692) has the molecular formula C56H57N13O9S2 and a molecular weight of 1120.29 g/mol. Its IUPAC name is N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate.

Molecular Properties

• Compound Name: N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate
• PubChem CID: 157100692
• Molecular Formula: C56H57N13O9S2
• Molecular Weight: 1120.29 g/mol
• Exact Mass: 1119.38
• IUPAC Name: N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate
• SMILES: CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1.CC(=O)Nc1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1.Cc1ccc(CN2CCNCC2)c(Oc2nc3ccccc3s2)c1
• InChI: InChI=1S/C25H26N6O3S.C19H21N3OS.C12H10N4O5/c1-17-7-8-19(21(15-17)34-24-27-20-5-3-4-6-22(20)35-24)16-29-11-13-30(14-12-29)25(33)31-10-9-23(28-31)26-18(2)32;1-14-6-7-15(13-22-10-8-20-9-11-22)17(12-14)23-19-21-16-4-2-3-5-18(16)24-19;1-8(17)13-11-6-7-15(14-11)12(18)21-10-4-2-9(3-5-10)16(19)20/h3-10,15H,11-14,16H2,1-2H3,(H,26,28,32);2-7,12,20H,8-11,13H2,1H3;2-7H,1H3,(H,13,14,17)
• InChIKey: AFSQJWBMVJUVDH-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 246.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.29
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate?

The IUPAC name of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate (CID 157100692) is N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate.

What is the SMILES notation for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate?

The canonical SMILES for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1.CC(=O)Nc1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1.Cc1ccc(CN2CCNCC2)c(Oc2nc3ccccc3s2)c1.

What is the InChIKey of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate?

The InChIKey is AFSQJWBMVJUVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S.C19H21N3OS.C12H10N4O5/c1-17-7-8-19(21(15-17)34-24-27-20-5-3-4-6-22(20)35-24)16-29-11-13-30(14-12-29)25(33)31-10-9-23(28-31)26-18(2)32;1-14-6-7-15(13-22-10-8-20-9-11-22)17(12-14)23-19-21-16-4-2-3-5-18(16)24-19;1-8(17)13-11-6-7-15(14-11)12(18)21-10-4-2-9(3-5-10)16(19)20/h3-10,15H,11-14,16H2,1-2H3,(H,26,28,32);2-7,12,20H,8-11,13H2,1H3;2-7H,1H3,(H,13,14,17).

What are the key properties of N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate?

N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate has a molecular weight of 1120.29 g/mol, XLogP of 9.94, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate is sourced from PubChem (CID 157100692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).