2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

C18H20N4O3 — CID 134702211

IUPAC2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCCC(Cc3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C18H20N4O3/c23-18(24)15-11-25-17(21-15)10-22-7-3-4-12(9-22)8-16-19-13-5-1-2-6-14(13)20-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,20)(H,23,24)
InChIKeyYNVHCLPDUZVRSR-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.70
Rot. Bonds5

About 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 134702211) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID134702211
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2CCCC(Cc3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C18H20N4O3/c23-18(24)15-11-25-17(21-15)10-22-7-3-4-12(9-22)8-16-19-13-5-1-2-6-14(13)20-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,20)(H,23,24)
InChIKeyYNVHCLPDUZVRSR-UHFFFAOYSA-N
XLogP2.70
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
2-[[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
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2-[3-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]phenyl]ethanamine
CID 56900334
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 92628816
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 93242524
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95728190
1-[4-[[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 93242474
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 92612884
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392
4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 93242478

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 134702211) is 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CN2CCCC(Cc3nc4ccccc4[nH]3)C2)n1.
What is the InChIKey of 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is YNVHCLPDUZVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(24)15-11-25-17(21-15)10-22-7-3-4-12(9-22)8-16-19-13-5-1-2-6-14(13)20-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,20)(H,23,24).
What are the key properties of 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 134702211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).