2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid

C17H23N3O5S — CID 125417972

IUPAC2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid
SMILESCOc1cccc2[nH]c(C[C@H]3CN(S(C)(=O)=O)CC[C@H]3CC(=O)O)nc12
InChIInChI=1S/C17H23N3O5S/c1-25-14-5-3-4-13-17(14)19-15(18-13)8-12-10-20(26(2,23)24)7-6-11(12)9-16(21)22/h3-5,11-12H,6-10H2,1-2H3,(H,18,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyXHIIMHXPYZOJIT-RYUDHWBXSA-N
MW381.45 g/mol
LogP1.49
Rot. Bonds6

About 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid

2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid (PubChem CID 125417972) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid
PubChem CID125417972
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid
SMILESCOc1cccc2[nH]c(C[C@H]3CN(S(C)(=O)=O)CC[C@H]3CC(=O)O)nc12
InChIInChI=1S/C17H23N3O5S/c1-25-14-5-3-4-13-17(14)19-15(18-13)8-12-10-20(26(2,23)24)7-6-11(12)9-16(21)22/h3-5,11-12H,6-10H2,1-2H3,(H,18,19)(H,21,22)/t11-,12-/m0/s1
InChIKeyXHIIMHXPYZOJIT-RYUDHWBXSA-N
XLogP1.49
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,4S)-1-(2,2-dimethylpropyl)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118532
2-[1-[(2-hydroxyphenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162875721
2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416749
2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417680
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid
CID 162799921
2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416733
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 125416876
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416975
2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162832400
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 125417766
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid (CID 125417972) is 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid is COc1cccc2[nH]c(C[C@H]3CN(S(C)(=O)=O)CC[C@H]3CC(=O)O)nc12.
What is the InChIKey of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid?
The InChIKey is XHIIMHXPYZOJIT-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-25-14-5-3-4-13-17(14)19-15(18-13)8-12-10-20(26(2,23)24)7-6-11(12)9-16(21)22/h3-5,11-12H,6-10H2,1-2H3,(H,18,19)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid has a molecular weight of 381.45 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 125417972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).