1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid

C26H26N4O3S — CID 71550296

About 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid

1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 71550296) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71550296
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc2nc(Nc3ccc(-c4cnc(OCC5(C(=O)O)CCCCC5)nc4)cc3)sc2c1
• InChI: InChI=1S/C26H26N4O3S/c1-17-5-10-21-22(13-17)34-25(30-21)29-20-8-6-18(7-9-20)19-14-27-24(28-15-19)33-16-26(23(31)32)11-3-2-4-12-26/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,29,30)(H,31,32)
• InChIKey: SRWGBUSQVMFERH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid (CID 71550296) is 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid is Cc1ccc2nc(Nc3ccc(-c4cnc(OCC5(C(=O)O)CCCCC5)nc4)cc3)sc2c1.

What is the InChIKey of 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?

The InChIKey is SRWGBUSQVMFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-5-10-21-22(13-17)34-25(30-21)29-20-8-6-18(7-9-20)19-14-27-24(28-15-19)33-16-26(23(31)32)11-3-2-4-12-26/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?

1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 474.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]pyrimidin-2-yl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71550296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).