3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

C16H20N4O3S — CID 131930952

IUPAC3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)11-6-15(21)19-7-9-20(10-8-19)16-13-4-2-3-5-14(13)17-12-18-16/h2-5,12H,6-11H2,1H3
InChIKeyIKLBTJRQAFIQKE-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.71
Rot. Bonds4

About 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 131930952) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID131930952
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)11-6-15(21)19-7-9-20(10-8-19)16-13-4-2-3-5-14(13)17-12-18-16/h2-5,12H,6-11H2,1H3
InChIKeyIKLBTJRQAFIQKE-UHFFFAOYSA-N
XLogP0.71
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
2-(3-fluoro-4-hydroxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
CID 56902186
(2-methoxyphenyl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 32880632
2H-benzotriazol-5-yl-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 56903524
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
3-(1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
CID 154578966
(2,5-dimethyl-1,3-oxazol-4-yl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 70785001
4-(azepan-1-yl)quinazoline
CID 5207391
4-quinazolin-4-ylthiomorpholine;urea
CID 171802297
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 131919946
1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
CID 178170042
2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol
CID 71508231

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (CID 131930952) is 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is CS(=O)(=O)CCC(=O)N1CCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is IKLBTJRQAFIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-24(22,23)11-6-15(21)19-7-9-20(10-8-19)16-13-4-2-3-5-14(13)17-12-18-16/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 348.43 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 131930952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).