2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C24H24N6O3 — CID 165414464

IUPAC2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)c1nc(-c2ccc(C(=O)N3CCN(C4=NC(=O)C5C=CC=CC5=N4)CC3)cc2)no1
InChIInChI=1S/C24H24N6O3/c1-15(2)22-26-20(28-33-22)16-7-9-17(10-8-16)23(32)29-11-13-30(14-12-29)24-25-19-6-4-3-5-18(19)21(31)27-24/h3-10,15,18H,11-14H2,1-2H3
InChIKeyBIVUWPUNNYNQOO-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.70
Rot. Bonds3

About 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414464) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414464
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)c1nc(-c2ccc(C(=O)N3CCN(C4=NC(=O)C5C=CC=CC5=N4)CC3)cc2)no1
InChIInChI=1S/C24H24N6O3/c1-15(2)22-26-20(28-33-22)16-7-9-17(10-8-16)23(32)29-11-13-30(14-12-29)24-25-19-6-4-3-5-18(19)21(31)27-24/h3-10,15,18H,11-14H2,1-2H3
InChIKeyBIVUWPUNNYNQOO-UHFFFAOYSA-N
XLogP2.70
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
CID 165414537
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 119065485
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 119060567
(3-phenoxypyrrolidin-1-yl)-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 119065515
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126446490
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126446489
1H-indol-5-yl-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90491452
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 121073138
[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 90491428
N-(3-chloro-2-methylphenyl)-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 50780396
N-(3,4-dimethylphenyl)-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 50780259
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]methanone
CID 53041886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414464) is 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is CC(C)c1nc(-c2ccc(C(=O)N3CCN(C4=NC(=O)C5C=CC=CC5=N4)CC3)cc2)no1.
What is the InChIKey of 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is BIVUWPUNNYNQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-15(2)22-26-20(28-33-22)16-7-9-17(10-8-16)23(32)29-11-13-30(14-12-29)24-25-19-6-4-3-5-18(19)21(31)27-24/h3-10,15,18H,11-14H2,1-2H3.
What are the key properties of 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 444.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).