3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one

C21H23N5O4S — CID 39226517

IUPAC3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESO=C(CCCn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C21H23N5O4S/c27-20(8-4-10-25-16-23-19-7-2-1-6-18(19)21(25)28)24-11-13-26(14-12-24)31(29,30)17-5-3-9-22-15-17/h1-3,5-7,9,15-16H,4,8,10-14H2
InChIKeyMOBCBLCMHOPVFE-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.10
Rot. Bonds6

About 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one

3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one (PubChem CID 39226517) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one
PubChem CID39226517
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESO=C(CCCn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C21H23N5O4S/c27-20(8-4-10-25-16-23-19-7-2-1-6-18(19)21(25)28)24-11-13-26(14-12-24)31(29,30)17-5-3-9-22-15-17/h1-3,5-7,9,15-16H,4,8,10-14H2
InChIKeyMOBCBLCMHOPVFE-UHFFFAOYSA-N
XLogP1.10
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one with MolForge

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Related Compounds

3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
CID 56809684
3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
CID 4911229
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
3-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 71704392
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
CID 39337926
3-[4-oxo-4-[(3R)-3-phenoxypyrrolidin-1-yl]butyl]quinazolin-4-one
CID 126426727
1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 120982459
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
CID 7632354
3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 35383754

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one?
The IUPAC name of 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one (CID 39226517) is 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one is O=C(CCCn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one?
The InChIKey is MOBCBLCMHOPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c27-20(8-4-10-25-16-23-19-7-2-1-6-18(19)21(25)28)24-11-13-26(14-12-24)31(29,30)17-5-3-9-22-15-17/h1-3,5-7,9,15-16H,4,8,10-14H2.
What are the key properties of 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one?
3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one has a molecular weight of 441.51 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one is sourced from PubChem (CID 39226517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).