3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid

C26H28N6O4S — CID 175442549

IUPAC3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4nc(OCc5ccccc5)ns4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C26H28N6O4S/c33-24(34)19-6-7-21-22(14-19)32(15-20-8-13-35-20)23(27-21)16-30-9-11-31(12-10-30)26-28-25(29-37-26)36-17-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,33,34)
InChIKeyXYURFQYITXCBNZ-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.28
Rot. Bonds9

About 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175442549) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID175442549
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4nc(OCc5ccccc5)ns4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C26H28N6O4S/c33-24(34)19-6-7-21-22(14-19)32(15-20-8-13-35-20)23(27-21)16-30-9-11-31(12-10-30)26-28-25(29-37-26)36-17-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,33,34)
InChIKeyXYURFQYITXCBNZ-UHFFFAOYSA-N
XLogP3.28
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 170162323
2-[[4-(4-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737611
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
2-[[4-(1-benzylpyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442636
2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737526
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737447
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090519
2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737654
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708964
methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 175442675
2-[[4-[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601670

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 175442549) is 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4nc(OCc5ccccc5)ns4)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is XYURFQYITXCBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c33-24(34)19-6-7-21-22(14-19)32(15-20-8-13-35-20)23(27-21)16-30-9-11-31(12-10-30)26-28-25(29-37-26)36-17-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,33,34).
What are the key properties of 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 520.62 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxy-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175442549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).