N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C27H26N6O2S — CID 58265516

About N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58265516) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 58265516
• Molecular Formula: C27H26N6O2S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• SMILES: CO/N=C/c1ccc(-n2nc(-c3ccc(CC4CC4)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)cc1
• InChI: InChI=1S/C27H26N6O2S/c1-16(34)30-27-31-23-12-11-22-24(19-7-8-20(28-15-19)13-17-3-4-17)32-33(25(22)26(23)36-27)21-9-5-18(6-10-21)14-29-35-2/h5-10,14-15,17H,3-4,11-13H2,1-2H3,(H,30,31,34)/b29-14+
• InChIKey: XNJAQZBCTUPNAO-IPPBACCNSA-N
• XLogP: 5.05
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265516) is N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

What is the SMILES notation for N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CO/N=C/c1ccc(-n2nc(-c3ccc(CC4CC4)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)cc1.

What is the InChIKey of N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is XNJAQZBCTUPNAO-IPPBACCNSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-16(34)30-27-31-23-12-11-22-24(19-7-8-20(28-15-19)13-17-3-4-17)32-33(25(22)26(23)36-27)21-9-5-18(6-10-21)14-29-35-2/h5-10,14-15,17H,3-4,11-13H2,1-2H3,(H,30,31,34)/b29-14+.

What are the key properties of N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(cyclopropylmethyl)-3-pyridinyl]-1-[4-[(E)-methoxyiminomethyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58265516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).