[4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C27H26F3N5O2S — CID 58837299

About [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58837299) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 58837299
• Molecular Formula: C27H26F3N5O2S
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.18
• IUPAC Name: [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4nc5cc(C(F)(F)F)ccc5s4)c3)cc2)CC(C)N1
• InChI: InChI=1S/C27H26F3N5O2S/c1-15-12-35(13-16(2)33-15)26(36)18-5-3-17(4-6-18)19-9-22(25(31)32-11-19)37-14-24-34-21-10-20(27(28,29)30)7-8-23(21)38-24/h3-11,15-16,33H,12-14H2,1-2H3,(H2,31,32)
• InChIKey: SZZDXHXWAIFUHA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58837299) is [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4nc5cc(C(F)(F)F)ccc5s4)c3)cc2)CC(C)N1.

What is the InChIKey of [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is SZZDXHXWAIFUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-15-12-35(13-16(2)33-15)26(36)18-5-3-17(4-6-18)19-9-22(25(31)32-11-19)37-14-24-34-21-10-20(27(28,29)30)7-8-23(21)38-24/h3-11,15-16,33H,12-14H2,1-2H3,(H2,31,32).

What are the key properties of [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 541.60 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58837299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).