3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

C22H22N4O3 — CID 33119201

IUPAC3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H22N4O3/c27-20(11-14-26-18-7-3-4-8-19(18)29-22(26)28)25-12-9-15(10-13-25)21-23-16-5-1-2-6-17(16)24-21/h1-8,15H,9-14H2,(H,23,24)
InChIKeyJKKBUPPYIUUIRY-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.27
Rot. Bonds4

About 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 33119201) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID33119201
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H22N4O3/c27-20(11-14-26-18-7-3-4-8-19(18)29-22(26)28)25-12-9-15(10-13-25)21-23-16-5-1-2-6-17(16)24-21/h1-8,15H,9-14H2,(H,23,24)
InChIKeyJKKBUPPYIUUIRY-UHFFFAOYSA-N
XLogP3.27
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
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1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-cyclopentylpropan-1-one
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1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
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2-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
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1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 94093377
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-naphthalen-2-ylpropan-1-one
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1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 35348941
3-[3-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3792150
3-[3-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
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[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-piperazin-1-ylmethanone
CID 142409937
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 78804367
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (CID 33119201) is 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is JKKBUPPYIUUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-20(11-14-26-18-7-3-4-8-19(18)29-22(26)28)25-12-9-15(10-13-25)21-23-16-5-1-2-6-17(16)24-21/h1-8,15H,9-14H2,(H,23,24).
What are the key properties of 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 390.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 33119201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).