1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

C22H22N4O2S — CID 55513207

IUPAC1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2cccs2)nc1CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H22N4O2S/c1-14-18(25-22(28-14)19-9-5-11-29-19)12-20(27)26-10-4-6-15(13-26)21-23-16-7-2-3-8-17(16)24-21/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,23,24)
InChIKeyANUVWYHDHFIPEE-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.54
Rot. Bonds4

About 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (PubChem CID 55513207) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
PubChem CID55513207
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2cccs2)nc1CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H22N4O2S/c1-14-18(25-22(28-14)19-9-5-11-29-19)12-20(27)26-10-4-6-15(13-26)21-23-16-7-2-3-8-17(16)24-21/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,23,24)
InChIKeyANUVWYHDHFIPEE-UHFFFAOYSA-N
XLogP4.54
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 51725949
1-[(3S)-3-ethoxypyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 136586915
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119580049
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-(2-ethylmorpholin-4-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 43070547
1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 97002467
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118770411
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 94103355
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 94487250
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (CID 55513207) is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is Cc1oc(-c2cccs2)nc1CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The InChIKey is ANUVWYHDHFIPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-18(25-22(28-14)19-9-5-11-29-19)12-20(27)26-10-4-6-15(13-26)21-23-16-7-2-3-8-17(16)24-21/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,23,24).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone has a molecular weight of 406.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 55513207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).