N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide

C24H20FN5O4S — CID 43967700

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43967700) has the molecular formula C24H20FN5O4S and a molecular weight of 493.52 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43967700
• Molecular Formula: C24H20FN5O4S
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C24H20FN5O4S/c25-18-4-5-19-22(13-18)35-24(27-19)29(15-16-2-1-7-26-14-16)23(31)17-3-6-20(21(12-17)30(32)33)28-8-10-34-11-9-28/h1-7,12-14H,8-11,15H2
• InChIKey: GGCKQLUJUSOVRO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 101.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
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-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 43967700) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide is O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is GGCKQLUJUSOVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4S/c25-18-4-5-19-22(13-18)35-24(27-19)29(15-16-2-1-7-26-14-16)23(31)17-3-6-20(21(12-17)30(32)33)28-8-10-34-11-9-28/h1-7,12-14H,8-11,15H2.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 493.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43967700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).