2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one

C18H26N4O3S+2 — CID 135739690

IUPAC2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N4O3S/c1-13(17-19-16-5-3-2-4-15(16)18(23)20-17)21-7-9-22(10-8-21)14-6-11-26(24,25)12-14/h2-5,13-14H,6-12H2,1H3,(H,19,20,23)/p+2/t13-,14+/m1/s1
InChIKeyRFAGFDWGNDQBQH-KGLIPLIRSA-P
MW378.50 g/mol
LogP-2.05
Rot. Bonds3

About 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135739690) has the molecular formula C18H26N4O3S+2 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135739690
Molecular FormulaC18H26N4O3S+2
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24N4O3S/c1-13(17-19-16-5-3-2-4-15(16)18(23)20-17)21-7-9-22(10-8-21)14-6-11-26(24,25)12-14/h2-5,13-14H,6-12H2,1H3,(H,19,20,23)/p+2/t13-,14+/m1/s1
InChIKeyRFAGFDWGNDQBQH-KGLIPLIRSA-P
XLogP-2.05
TPSA88.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612925
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135612919
2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135811796
2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808016
2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761
2-(dimethoxymethyl)-3H-quinazolin-4-one
CID 135453675
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135892985
2-[(1R)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135830074
2-[(1R)-1-[4-(2-methylpropoxy)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136892706
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one (CID 135739690) is 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is RFAGFDWGNDQBQH-KGLIPLIRSA-P. The full InChI is InChI=1S/C18H24N4O3S/c1-13(17-19-16-5-3-2-4-15(16)18(23)20-17)21-7-9-22(10-8-21)14-6-11-26(24,25)12-14/h2-5,13-14H,6-12H2,1H3,(H,19,20,23)/p+2/t13-,14+/m1/s1.
What are the key properties of 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 378.50 g/mol, XLogP of -2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135739690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).