N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C31H24F3N7O2S — CID 87785898

About N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87785898) has the molecular formula C31H24F3N7O2S and a molecular weight of 615.64 g/mol. Its IUPAC name is N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 87785898
• Molecular Formula: C31H24F3N7O2S
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.17
• IUPAC Name: N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N(C)c4cncn4Cc4ccccc4)ncn3)cccc2s1
• InChI: InChI=1S/C31H24F3N7O2S/c1-19(42)38-30-39-29-25(9-6-10-26(29)44-30)43-27-14-23(36-17-37-27)22-12-11-21(31(32,33)34)13-24(22)40(2)28-15-35-18-41(28)16-20-7-4-3-5-8-20/h3-15,17-18H,16H2,1-2H3,(H,38,39,42)
• InChIKey: MRKJNADPOJJOGU-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 87785898) is N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4N(C)c4cncn4Cc4ccccc4)ncn3)cccc2s1.

What is the InChIKey of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is MRKJNADPOJJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N7O2S/c1-19(42)38-30-39-29-25(9-6-10-26(29)44-30)43-27-14-23(36-17-37-27)22-12-11-21(31(32,33)34)13-24(22)40(2)28-15-35-18-41(28)16-20-7-4-3-5-8-20/h3-15,17-18H,16H2,1-2H3,(H,38,39,42).

What are the key properties of N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 615.64 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[2-[(3-benzylimidazol-4-yl)-methylamino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87785898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).