6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid

C₂₆H₂₅N₅O₄S — CID 175792731

About 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid

6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid (PubChem CID 175792731) has the molecular formula C₂₆H₂₅N₅O₄S and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid
• PubChem CID: 175792731
• Molecular Formula: C₂₆H₂₅N₅O₄S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid
• SMILES: CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CC5(CC5)CN4C(=O)O)ccc23)cc1
• InChI: InChI=1S/C26H25N5O4S/c1-27-22(32)16-4-2-15(3-5-16)19-13-30-20-7-6-17(10-21(20)36-24(30)29-19)23(33)28-12-18-11-26(8-9-26)14-31(18)25(34)35/h2-7,10,13,18H,8-9,11-12,14H2,1H3,(H,27,32)(H,28,33)(H,34,35)
• InChIKey: HTFXPULDSDQJLL-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 116.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

The IUPAC name of 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid (CID 175792731) is 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid.

What is the SMILES notation for 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

The canonical SMILES for 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CC5(CC5)CN4C(=O)O)ccc23)cc1.

What is the InChIKey of 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

The InChIKey is HTFXPULDSDQJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-27-22(32)16-4-2-15(3-5-16)19-13-30-20-7-6-17(10-21(20)36-24(30)29-19)23(33)28-12-18-11-26(8-9-26)14-31(18)25(34)35/h2-7,10,13,18H,8-9,11-12,14H2,1H3,(H,27,32)(H,28,33)(H,34,35).

What are the key properties of 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid is sourced from PubChem (CID 175792731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175792731 — identifiers, structure, computed properties (public domain)

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