1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone

C30H34N4O3S — CID 174332183

IUPAC1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone
SMILESCC(=O)c1csc(COc2cccc(C3CCN(Cc4nc5ccc(C)cc5n4C[C@@H]4CCO4)CC3)n2)c1
InChIInChI=1S/C30H34N4O3S/c1-20-6-7-27-28(14-20)34(16-24-10-13-36-24)29(31-27)17-33-11-8-22(9-12-33)26-4-3-5-30(32-26)37-18-25-15-23(19-38-25)21(2)35/h3-7,14-15,19,22,24H,8-13,16-18H2,1-2H3/t24-/m0/s1
InChIKeyXLCFWKMOVLEHCN-DEOSSOPVSA-N
MW530.69 g/mol
LogP5.75
Rot. Bonds9

About 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone

1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone (PubChem CID 174332183) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone
PubChem CID174332183
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone
SMILESCC(=O)c1csc(COc2cccc(C3CCN(Cc4nc5ccc(C)cc5n4C[C@@H]4CCO4)CC3)n2)c1
InChIInChI=1S/C30H34N4O3S/c1-20-6-7-27-28(14-20)34(16-24-10-13-36-24)29(31-27)17-33-11-8-22(9-12-33)26-4-3-5-30(32-26)37-18-25-15-23(19-38-25)21(2)35/h3-7,14-15,19,22,24H,8-13,16-18H2,1-2H3/t24-/m0/s1
InChIKeyXLCFWKMOVLEHCN-DEOSSOPVSA-N
XLogP5.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone with MolForge

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Related Compounds

2-[[4-[6-[(4-acetylthiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 165141294
1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-2-yl]ethanone
CID 174332180
2-[[4-[6-[(4-cyclopropyl-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708953
2-[[4-[6-[(5-acetylthiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 165141300
4-chloro-5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophene-2-carbonitrile
CID 174332246
2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167015921
2-[[4-[6-[(3-cyclopropylpyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 167021169
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737686
methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167021009
2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611146
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 163230655

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone?
The IUPAC name of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone (CID 174332183) is 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone?
The canonical SMILES for 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone is CC(=O)c1csc(COc2cccc(C3CCN(Cc4nc5ccc(C)cc5n4C[C@@H]4CCO4)CC3)n2)c1.
What is the InChIKey of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone?
The InChIKey is XLCFWKMOVLEHCN-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-20-6-7-27-28(14-20)34(16-24-10-13-36-24)29(31-27)17-33-11-8-22(9-12-33)26-4-3-5-30(32-26)37-18-25-15-23(19-38-25)21(2)35/h3-7,14-15,19,22,24H,8-13,16-18H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone?
1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone has a molecular weight of 530.69 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-[1-[[6-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]thiophen-3-yl]ethanone is sourced from PubChem (CID 174332183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).