2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide

C28H26N4O3S — CID 58156420

IUPAC2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)Cc4ccc5sc(C)nc5c4)cc3[nH]2)c(C)c1
InChIInChI=1S/C28H26N4O3S/c1-15-9-20(35-14-26(34)29-4)10-16(2)27(15)28-31-21-7-6-19(13-22(21)32-28)24(33)12-18-5-8-25-23(11-18)30-17(3)36-25/h5-11,13H,12,14H2,1-4H3,(H,29,34)(H,31,32)
InChIKeyPKCFPFKJXTZWRC-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.32
Rot. Bonds7

About 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide

2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide (PubChem CID 58156420) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide
PubChem CID58156420
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)Cc4ccc5sc(C)nc5c4)cc3[nH]2)c(C)c1
InChIInChI=1S/C28H26N4O3S/c1-15-9-20(35-14-26(34)29-4)10-16(2)27(15)28-31-21-7-6-19(13-22(21)32-28)24(33)12-18-5-8-25-23(11-18)30-17(3)36-25/h5-11,13H,12,14H2,1-4H3,(H,29,34)(H,31,32)
InChIKeyPKCFPFKJXTZWRC-UHFFFAOYSA-N
XLogP5.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-phenoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 25192217
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(((tetrahydrofuran-2-yl)methyl)carbamoyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 86345466
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-((2-methoxyethyl)carbamoyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795612
2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 71719451
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(dimethylcarbamoyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795509
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(morpholine-4-carbonyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795593
N-(5-Benzoyl-1H-1,3-benzodiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
CID 117795627
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(4-ethylpiperazine-1-carbonyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795800
2-(2,3-Dihydro-1-benzofuran-5-yl)-N-[5-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121333746
2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 71463217
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
CID 58156217
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831493

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide (CID 58156420) is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)Cc4ccc5sc(C)nc5c4)cc3[nH]2)c(C)c1.
What is the InChIKey of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide?
The InChIKey is PKCFPFKJXTZWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-15-9-20(35-14-26(34)29-4)10-16(2)27(15)28-31-21-7-6-19(13-22(21)32-28)24(33)12-18-5-8-25-23(11-18)30-17(3)36-25/h5-11,13H,12,14H2,1-4H3,(H,29,34)(H,31,32).
What are the key properties of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide?
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide has a molecular weight of 498.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 58156420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).