1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C26H28F3N7O4S — CID 53356334

IUPAC1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N3CCN(C)CC3)ccc21
InChIInChI=1S/C26H28F3N7O4S/c1-34-7-9-35(10-8-34)22(37)15-30-23(38)16-3-6-20-19(13-16)31-24(36(20)11-12-39-2)33-25-32-18-5-4-17(14-21(18)41-25)40-26(27,28)29/h3-6,13-14H,7-12,15H2,1-2H3,(H,30,38)(H,31,32,33)
InChIKeyGCGDXUXAORSHPU-UHFFFAOYSA-N
MW591.62 g/mol
LogP3.44
Rot. Bonds9

About 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 53356334) has the molecular formula C26H28F3N7O4S and a molecular weight of 591.62 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID53356334
Molecular FormulaC26H28F3N7O4S
Molecular Weight591.62 g/mol
Exact Mass591.19
IUPAC Name1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N3CCN(C)CC3)ccc21
InChIInChI=1S/C26H28F3N7O4S/c1-34-7-9-35(10-8-34)22(37)15-30-23(38)16-3-6-20-19(13-16)31-24(36(20)11-12-39-2)33-25-32-18-5-4-17(14-21(18)41-25)40-26(27,28)29/h3-6,13-14H,7-12,15H2,1-2H3,(H,30,38)(H,31,32,33)
InChIKeyGCGDXUXAORSHPU-UHFFFAOYSA-N
XLogP3.44
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 53356334) is 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N3CCN(C)CC3)ccc21.
What is the InChIKey of 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is GCGDXUXAORSHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4S/c1-34-7-9-35(10-8-34)22(37)15-30-23(38)16-3-6-20-19(13-16)31-24(36(20)11-12-39-2)33-25-32-18-5-4-17(14-21(18)41-25)40-26(27,28)29/h3-6,13-14H,7-12,15H2,1-2H3,(H,30,38)(H,31,32,33).
What are the key properties of 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).