N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide

C29H22N4O2S — CID 137006711

About N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide

N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 137006711) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide
• PubChem CID: 137006711
• Molecular Formula: C29H22N4O2S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1[nH]c(ON)c(-c2cccc3ccccc23)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C29H22N4O2S/c1-17-9-2-4-12-19(17)27(34)32-26-25(29-31-22-15-6-7-16-23(22)36-29)24(28(33-26)35-30)21-14-8-11-18-10-3-5-13-20(18)21/h2-16,33H,30H2,1H3,(H,32,34)
• InChIKey: XHFAKNGROHIYCH-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 93.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide (CID 137006711) is N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1[nH]c(ON)c(-c2cccc3ccccc23)c1-c1nc2ccccc2s1.

What is the InChIKey of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?

The InChIKey is XHFAKNGROHIYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2S/c1-17-9-2-4-12-19(17)27(34)32-26-25(29-31-22-15-6-7-16-23(22)36-29)24(28(33-26)35-30)21-14-8-11-18-10-3-5-13-20(18)21/h2-16,33H,30H2,1H3,(H,32,34).

What are the key properties of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?

N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 490.59 g/mol, XLogP of 6.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 137006711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).