5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid

C23H31N5O3S — CID 123281484

About 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid

5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 123281484) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
• PubChem CID: 123281484
• Molecular Formula: C23H31N5O3S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.21
• IUPAC Name: 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
• SMILES: CN(C)CCCC(c1ccc2nc(NC(=O)CCC(C)(C)C(=O)O)sc2c1)n1ccnc1
• InChI: InChI=1S/C23H31N5O3S/c1-23(2,21(30)31)10-9-20(29)26-22-25-17-8-7-16(14-19(17)32-22)18(6-5-12-27(3)4)28-13-11-24-15-28/h7-8,11,13-15,18H,5-6,9-10,12H2,1-4H3,(H,30,31)(H,25,26,29)
• InChIKey: VJJVMOQGHGGJBY-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid (CID 123281484) is 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid is CN(C)CCCC(c1ccc2nc(NC(=O)CCC(C)(C)C(=O)O)sc2c1)n1ccnc1.

What is the InChIKey of 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?

The InChIKey is VJJVMOQGHGGJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-23(2,21(30)31)10-9-20(29)26-22-25-17-8-7-16(14-19(17)32-22)18(6-5-12-27(3)4)28-13-11-24-15-28/h7-8,11,13-15,18H,5-6,9-10,12H2,1-4H3,(H,30,31)(H,25,26,29).

What are the key properties of 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid?

5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 457.60 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[4-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 123281484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).