3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one

C21H30N4O2 — CID 110395606

IUPAC3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nnc(CN2CCN(C(=O)CCc3ccc(C(C)(C)C)cc3)CC2)o1
InChIInChI=1S/C21H30N4O2/c1-16-22-23-19(27-16)15-24-11-13-25(14-12-24)20(26)10-7-17-5-8-18(9-6-17)21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3
InChIKeyNTBLQMVFNLMNCT-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.95
Rot. Bonds5

About 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one

3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 110395606) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID110395606
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nnc(CN2CCN(C(=O)CCc3ccc(C(C)(C)C)cc3)CC2)o1
InChIInChI=1S/C21H30N4O2/c1-16-22-23-19(27-16)15-24-11-13-25(14-12-24)20(26)10-7-17-5-8-18(9-6-17)21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3
InChIKeyNTBLQMVFNLMNCT-UHFFFAOYSA-N
XLogP2.95
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110713119
1-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110396163
3-(4-methoxyphenyl)-1-[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]propan-1-one
CID 110395779
4-(4-tert-butylphenyl)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 110419621
3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 137342970
3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110422541
2-methyl-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 110395525
2-[4-[3-(4-tert-butylphenyl)propanoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24572905
1-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-1-yl]butan-1-one
CID 110396127
3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110721422
N,N-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazine-1-carboxamide
CID 38131946
1-(azepan-1-yl)-2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 55432083

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 110395606) is 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nnc(CN2CCN(C(=O)CCc3ccc(C(C)(C)C)cc3)CC2)o1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is NTBLQMVFNLMNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16-22-23-19(27-16)15-24-11-13-25(14-12-24)20(26)10-7-17-5-8-18(9-6-17)21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 370.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110395606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).