N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

C29H20N6O3S — CID 166325141

About N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide

N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (PubChem CID 166325141) has the molecular formula C29H20N6O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
• PubChem CID: 166325141
• Molecular Formula: C29H20N6O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
• SMILES: O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1cncc(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C29H20N6O3S/c36-27(31-22-14-20(16-30-17-22)29-32-25-8-4-5-9-26(25)39-29)15-21-18-34(23-6-2-1-3-7-23)33-28(21)19-10-12-24(13-11-19)35(37)38/h1-14,16-18H,15H2,(H,31,36)
• InChIKey: HTJPVVIGOHEWLZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide (CID 166325141) is N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1cncc(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?

The InChIKey is HTJPVVIGOHEWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O3S/c36-27(31-22-14-20(16-30-17-22)29-32-25-8-4-5-9-26(25)39-29)15-21-18-34(23-6-2-1-3-7-23)33-28(21)19-10-12-24(13-11-19)35(37)38/h1-14,16-18H,15H2,(H,31,36).

What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide?

N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide has a molecular weight of 532.59 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide is sourced from PubChem (CID 166325141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).