2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one

C20H23N4O2S+ — CID 135718354

IUPAC2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C20H22N4O2S/c25-19(24-11-9-23(10-12-24)14-15-4-3-13-27-15)8-7-18-21-17-6-2-1-5-16(17)20(26)22-18/h1-6,13H,7-12,14H2,(H,21,22,26)/p+1
InChIKeyWBJOGGKJLPSTPA-UHFFFAOYSA-O
MW383.50 g/mol
LogP0.84
Rot. Bonds5

About 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one

2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one (PubChem CID 135718354) has the molecular formula C20H23N4O2S+ and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
PubChem CID135718354
Molecular FormulaC20H23N4O2S+
Molecular Weight383.50 g/mol
Exact Mass383.15
IUPAC Name2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C20H22N4O2S/c25-19(24-11-9-23(10-12-24)14-15-4-3-13-27-15)8-7-18-21-17-6-2-1-5-16(17)20(26)22-18/h1-6,13H,7-12,14H2,(H,21,22,26)/p+1
InChIKeyWBJOGGKJLPSTPA-UHFFFAOYSA-O
XLogP0.84
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135777794
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398210
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]morpholine-2-carbonitrile
CID 154859618
2-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 137309600
(2-oxo-2-piperidin-1-ylethyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135464919
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one (CID 135718354) is 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one is O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one?
The InChIKey is WBJOGGKJLPSTPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O2S/c25-19(24-11-9-23(10-12-24)14-15-4-3-13-27-15)8-7-18-21-17-6-2-1-5-16(17)20(26)22-18/h1-6,13H,7-12,14H2,(H,21,22,26)/p+1.
What are the key properties of 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one?
2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one has a molecular weight of 383.50 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135718354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).