methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate

C27H26F3N7O4S — CID 24762706

About methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate

methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate (PubChem CID 24762706) has the molecular formula C27H26F3N7O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate
• PubChem CID: 24762706
• Molecular Formula: C27H26F3N7O4S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.17
• IUPAC Name: methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate
• SMILES: COC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nsc3c2)n1
• InChI: InChI=1S/C27H26F3N7O4S/c1-36-9-11-37(12-10-36)15-16-3-4-17(13-20(16)27(28,29)30)32-24(38)23-19-6-5-18(14-21(19)42-35-23)41-22-7-8-31-25(33-22)34-26(39)40-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,32,38)(H,31,33,34,39)
• InChIKey: IUOGUYPWMTVHKT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate?

The IUPAC name of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate (CID 24762706) is methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate.

What is the SMILES notation for methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate?

The canonical SMILES for methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate is COC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nsc3c2)n1.

What is the InChIKey of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate?

The InChIKey is IUOGUYPWMTVHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4S/c1-36-9-11-37(12-10-36)15-16-3-4-17(13-20(16)27(28,29)30)32-24(38)23-19-6-5-18(14-21(19)42-35-23)41-22-7-8-31-25(33-22)34-26(39)40-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,32,38)(H,31,33,34,39).

What are the key properties of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate?

methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate has a molecular weight of 601.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-benzothiazol-6-yl]oxy]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 24762706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).