methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H36ClN5O3S — CID 86700424

About methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86700424) has the molecular formula C31H36ClN5O3S and a molecular weight of 594.18 g/mol. Its IUPAC name is methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 86700424
• Molecular Formula: C31H36ClN5O3S
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.22
• IUPAC Name: methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H36ClN5O3S/c1-18-16-23-27(41-28(34-23)22-12-13-33-30(35-22)37-15-14-36(6)19(2)17-37)25(20-8-10-21(32)11-9-20)24(18)26(29(38)39-7)40-31(3,4)5/h8-13,16,19,26H,14-15,17H2,1-7H3/t19-,26+/m1/s1
• InChIKey: DZAFDNIDWCLBOW-BCHFMIIMSA-N
• XLogP: 6.55
• TPSA: 80.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86700424) is methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C)[C@H](C)C4)n3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DZAFDNIDWCLBOW-BCHFMIIMSA-N. The full InChI is InChI=1S/C31H36ClN5O3S/c1-18-16-23-27(41-28(34-23)22-12-13-33-30(35-22)37-15-14-36(6)19(2)17-37)25(20-8-10-21(32)11-9-20)24(18)26(29(38)39-7)40-31(3,4)5/h8-13,16,19,26H,14-15,17H2,1-7H3/t19-,26+/m1/s1.

What are the key properties of methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 594.18 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[7-(4-chlorophenyl)-2-[2-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86700424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).