4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

C23H25N4O2S+ — CID 7615533

About 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (PubChem CID 7615533) has the molecular formula C23H25N4O2S+ and a molecular weight of 421.55 g/mol. Its IUPAC name is 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
• PubChem CID: 7615533
• Molecular Formula: C23H25N4O2S+
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.17
• IUPAC Name: 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
• SMILES: Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12
• InChI: InChI=1S/C23H24N4O2S/c1-17-4-2-5-20-21(17)25-23(30-20)27(11-3-10-26-12-14-29-15-13-26)22(28)19-8-6-18(16-24)7-9-19/h2,4-9H,3,10-15H2,1H3/p+1
• InChIKey: PLKYJZCRCXPRCW-UHFFFAOYSA-O
• XLogP: 2.43
• TPSA: 70.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?

The IUPAC name of 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (CID 7615533) is 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

What is the SMILES notation for 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?

The canonical SMILES for 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12.

What is the InChIKey of 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?

The InChIKey is PLKYJZCRCXPRCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O2S/c1-17-4-2-5-20-21(17)25-23(30-20)27(11-3-10-26-12-14-29-15-13-26)22(28)19-8-6-18(16-24)7-9-19/h2,4-9H,3,10-15H2,1H3/p+1.

What are the key properties of 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?

4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide has a molecular weight of 421.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is sourced from PubChem (CID 7615533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).