2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone

C23H24N6O2 — CID 126895637

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone
SMILESCN(C)c1ncnc2ccc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)cc12
InChIInChI=1S/C23H24N6O2/c1-27(2)23-18-13-16(7-8-19(18)24-15-25-23)28-9-11-29(12-10-28)22(30)14-20-17-5-3-4-6-21(17)31-26-20/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyLDLFAKADOXHTLV-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.73
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone (PubChem CID 126895637) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone
PubChem CID126895637
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone
SMILESCN(C)c1ncnc2ccc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)cc12
InChIInChI=1S/C23H24N6O2/c1-27(2)23-18-13-16(7-8-19(18)24-15-25-23)28-9-11-29(12-10-28)22(30)14-20-17-5-3-4-6-21(17)31-26-20/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyLDLFAKADOXHTLV-UHFFFAOYSA-N
XLogP2.73
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 126895625
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 66747661
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 56699603
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
N,N-dimethyl-6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-amine
CID 126895844
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-1,2-benzoxazol-3-yl)ethanone
CID 22519868

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone (CID 126895637) is 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone is CN(C)c1ncnc2ccc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)cc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is LDLFAKADOXHTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-27(2)23-18-13-16(7-8-19(18)24-15-25-23)28-9-11-29(12-10-28)22(30)14-20-17-5-3-4-6-21(17)31-26-20/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 416.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 126895637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).