4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline

C23H23N4S+ — CID 2514358

IUPAC4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline
SMILESc1ccc(C[NH+]2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C23H22N4S/c1-2-7-18(8-3-1)17-26-12-14-27(15-13-26)23-19-9-4-5-10-20(19)24-22(25-23)21-11-6-16-28-21/h1-11,16H,12-15,17H2/p+1
InChIKeyFVTXQYHICLKQPA-UHFFFAOYSA-O
MW387.53 g/mol
LogP3.26
Rot. Bonds4

About 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline

4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline (PubChem CID 2514358) has the molecular formula C23H23N4S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline
PubChem CID2514358
Molecular FormulaC23H23N4S+
Molecular Weight387.53 g/mol
Exact Mass387.16
IUPAC Name4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline
SMILESc1ccc(C[NH+]2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C23H22N4S/c1-2-7-18(8-3-1)17-26-12-14-27(15-13-26)23-19-9-4-5-10-20(19)24-22(25-23)21-11-6-16-28-21/h1-11,16H,12-15,17H2/p+1
InChIKeyFVTXQYHICLKQPA-UHFFFAOYSA-O
XLogP3.26
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzhydrylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
CID 91964409
2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline
CID 9338628
4-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814910
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 26440749
4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylquinazoline
CID 133280074
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 2491762
4-(3-ethoxypiperidin-1-yl)-2-thiophen-2-ylquinazoline
CID 133274262
N-(2-thiophen-2-ylethyl)-1-(2-thiophen-2-ylquinazolin-4-yl)piperidine-4-carboxamide
CID 133277456
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 4858520
[(2R)-oxolan-2-yl]-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 2578088
4-(2-thiophen-2-ylquinazolin-4-yl)morpholine-2-carboxamide
CID 49432802
4-indol-1-yl-2-thiophen-2-ylquinazoline
CID 162400735

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline?
The IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline (CID 2514358) is 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline.
What is the SMILES notation for 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline?
The canonical SMILES for 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline is c1ccc(C[NH+]2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline?
The InChIKey is FVTXQYHICLKQPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4S/c1-2-7-18(8-3-1)17-26-12-14-27(15-13-26)23-19-9-4-5-10-20(19)24-22(25-23)21-11-6-16-28-21/h1-11,16H,12-15,17H2/p+1.
What are the key properties of 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline?
4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline has a molecular weight of 387.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-4-ium-1-yl)-2-thiophen-2-ylquinazoline is sourced from PubChem (CID 2514358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).