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

C25H22ClN5O4S — CID 43968305

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43968305) has the molecular formula C25H22ClN5O4S and a molecular weight of 524.00 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43968305
• Molecular Formula: C25H22ClN5O4S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C25H22ClN5O4S/c1-16-11-19(26)13-22-23(16)28-25(36-22)30(15-17-3-2-6-27-14-17)24(32)18-4-5-20(21(12-18)31(33)34)29-7-9-35-10-8-29/h2-6,11-14H,7-10,15H2,1H3
• InChIKey: FACMCJNYGHOJHT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 101.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	5.24
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-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 43968305) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nc12.

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

The InChIKey is FACMCJNYGHOJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S/c1-16-11-19(26)13-22-23(16)28-25(36-22)30(15-17-3-2-6-27-14-17)24(32)18-4-5-20(21(12-18)31(33)34)29-7-9-35-10-8-29/h2-6,11-14H,7-10,15H2,1H3.

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 524.00 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43968305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).