3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one

C19H24N4O4S — CID 97161781

IUPAC3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one
SMILESC[C@@H](C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)n1cnc2ccccc2c1=O
InChIInChI=1S/C19H24N4O4S/c1-14(23-13-20-17-5-3-2-4-16(17)19(23)25)18(24)22-9-7-21(8-10-22)15-6-11-28(26,27)12-15/h2-5,13-15H,6-12H2,1H3/t14-,15+/m0/s1
InChIKeyKZIVSGHNYNEOSA-LSDHHAIUSA-N
MW404.49 g/mol
LogP0.29
Rot. Bonds3

About 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one

3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one (PubChem CID 97161781) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one
PubChem CID97161781
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one
SMILESC[C@@H](C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)n1cnc2ccccc2c1=O
InChIInChI=1S/C19H24N4O4S/c1-14(23-13-20-17-5-3-2-4-16(17)19(23)25)18(24)22-9-7-21(8-10-22)15-6-11-28(26,27)12-15/h2-5,13-15H,6-12H2,1H3/t14-,15+/m0/s1
InChIKeyKZIVSGHNYNEOSA-LSDHHAIUSA-N
XLogP0.29
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one
CID 75538569
3-[1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one
CID 119073153
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655
(2R)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 132992813
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 52996944
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4838591
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one?
The IUPAC name of 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one (CID 97161781) is 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one?
The canonical SMILES for 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one is C[C@@H](C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)n1cnc2ccccc2c1=O.
What is the InChIKey of 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one?
The InChIKey is KZIVSGHNYNEOSA-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14(23-13-20-17-5-3-2-4-16(17)19(23)25)18(24)22-9-7-21(8-10-22)15-6-11-28(26,27)12-15/h2-5,13-15H,6-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one?
3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one has a molecular weight of 404.49 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one is sourced from PubChem (CID 97161781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).