methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate

C27H29N7O4S2 — CID 58901891

About methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate

methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate (PubChem CID 58901891) has the molecular formula C27H29N7O4S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate
• PubChem CID: 58901891
• Molecular Formula: C27H29N7O4S2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.17
• IUPAC Name: methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate
• SMILES: COC(=O)CNC1CCN(S(=O)(=O)c2ccc(Nc3ncc(/C=C/c4ccc5nc(N)sc5c4)cn3)cc2)CC1
• InChI: InChI=1S/C27H29N7O4S2/c1-38-25(35)17-29-20-10-12-34(13-11-20)40(36,37)22-7-5-21(6-8-22)32-27-30-15-19(16-31-27)3-2-18-4-9-23-24(14-18)39-26(28)33-23/h2-9,14-16,20,29H,10-13,17H2,1H3,(H2,28,33)(H,30,31,32)/b3-2+
• InChIKey: DCWSSJKLOYPPEG-NSCUHMNNSA-N
• XLogP: 3.50
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate?

The IUPAC name of methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate (CID 58901891) is methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate?

The canonical SMILES for methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate is COC(=O)CNC1CCN(S(=O)(=O)c2ccc(Nc3ncc(/C=C/c4ccc5nc(N)sc5c4)cn3)cc2)CC1.

What is the InChIKey of methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate?

The InChIKey is DCWSSJKLOYPPEG-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H29N7O4S2/c1-38-25(35)17-29-20-10-12-34(13-11-20)40(36,37)22-7-5-21(6-8-22)32-27-30-15-19(16-31-27)3-2-18-4-9-23-24(14-18)39-26(28)33-23/h2-9,14-16,20,29H,10-13,17H2,1H3,(H2,28,33)(H,30,31,32)/b3-2+.

What are the key properties of methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate?

methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate has a molecular weight of 579.71 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]amino]acetate is sourced from PubChem (CID 58901891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).