4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid

C25H29N5O2S — CID 89483404

About 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid

4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid (PubChem CID 89483404) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid
• PubChem CID: 89483404
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid
• SMILES: CCC(C(c1ccc2nc(NCc3ccc(C(=O)O)c(C)c3)sc2c1)n1ccnc1)N(C)C
• InChI: InChI=1S/C25H29N5O2S/c1-5-21(29(3)4)23(30-11-10-26-15-30)18-7-9-20-22(13-18)33-25(28-20)27-14-17-6-8-19(24(31)32)16(2)12-17/h6-13,15,21,23H,5,14H2,1-4H3,(H,27,28)(H,31,32)
• InChIKey: ODYDYTZYCVJZNS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid (CID 89483404) is 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid.

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

The canonical SMILES for 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid is CCC(C(c1ccc2nc(NCc3ccc(C(=O)O)c(C)c3)sc2c1)n1ccnc1)N(C)C.

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

The InChIKey is ODYDYTZYCVJZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-5-21(29(3)4)23(30-11-10-26-15-30)18-7-9-20-22(13-18)33-25(28-20)27-14-17-6-8-19(24(31)32)16(2)12-17/h6-13,15,21,23H,5,14H2,1-4H3,(H,27,28)(H,31,32).

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

4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 463.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 89483404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).