2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H32N4O5 — CID 164601715

IUPAC2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)cc2)cc1
InChIInChI=1S/C31H32N4O5/c1-21-2-7-24(8-3-21)40-25-9-4-22(5-10-25)30(36)34-15-13-33(14-16-34)20-29-32-27-11-6-23(31(37)38)18-28(27)35(29)19-26-12-17-39-26/h2-11,18,26H,12-17,19-20H2,1H3,(H,37,38)/t26-/m0/s1
InChIKeyLTRTVEQOXWIPFT-SANMLTNESA-N
MW540.62 g/mol
LogP4.58
Rot. Bonds8

About 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601715) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID164601715
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)cc2)cc1
InChIInChI=1S/C31H32N4O5/c1-21-2-7-24(8-3-21)40-25-9-4-22(5-10-25)30(36)34-15-13-33(14-16-34)20-29-32-27-11-6-23(31(37)38)18-28(27)35(29)19-26-12-17-39-26/h2-11,18,26H,12-17,19-20H2,1H3,(H,37,38)/t26-/m0/s1
InChIKeyLTRTVEQOXWIPFT-SANMLTNESA-N
XLogP4.58
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-[(2-chloro-4-methylphenyl)methyl]benzoyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 164601439
CID 164601686
CID 164601686
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
2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164602359
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167652505
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
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-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175485989
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090519

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164601715) is 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is LTRTVEQOXWIPFT-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N4O5/c1-21-2-7-24(8-3-21)40-25-9-4-22(5-10-25)30(36)34-15-13-33(14-16-34)20-29-32-27-11-6-23(31(37)38)18-28(27)35(29)19-26-12-17-39-26/h2-11,18,26H,12-17,19-20H2,1H3,(H,37,38)/t26-/m0/s1.
What are the key properties of 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).