3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C21H27N5O3 — CID 55789017

IUPAC3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)c1noc(CCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1
InChIInChI=1S/C21H27N5O3/c1-14(2)20-23-18(29-24-20)8-5-9-19(27)25-12-10-15(11-13-25)26-17-7-4-3-6-16(17)22-21(26)28/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,22,28)
InChIKeyMQLYFGQDNKKHTP-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.02
Rot. Bonds6

About 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 55789017) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID55789017
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)c1noc(CCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1
InChIInChI=1S/C21H27N5O3/c1-14(2)20-23-18(29-24-20)8-5-9-19(27)25-12-10-15(11-13-25)26-17-7-4-3-6-16(17)22-21(26)28/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,22,28)
InChIKeyMQLYFGQDNKKHTP-UHFFFAOYSA-N
XLogP3.02
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-phenylmethoxypiperidin-1-yl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55712375
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[1-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46482052
3-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 52548824
3-[1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70707174
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
1-naphthalen-1-yl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
CID 21109782
3,3-dimethyl-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]butanamide
CID 60565714
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51246913
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]prop-2-enamide
CID 172967751
1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
CID 21109755

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 55789017) is 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C)c1noc(CCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1.
What is the InChIKey of 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is MQLYFGQDNKKHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(2)20-23-18(29-24-20)8-5-9-19(27)25-12-10-15(11-13-25)26-17-7-4-3-6-16(17)22-21(26)28/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,22,28).
What are the key properties of 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 397.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 55789017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).