1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

C22H19Cl2N5OS — CID 54404892

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5ccc(Cl)c(Cl)c5s4)CC3=O)ccc12
InChIInChI=1S/C22H19Cl2N5OS/c23-17-4-2-14-8-15(31-21(14)20(17)24)10-28-5-6-29(19(30)11-28)9-13-1-3-16-18(7-13)26-12-27-22(16)25/h1-4,7-8,12H,5-6,9-11H2,(H2,25,26,27)
InChIKeyVPZLWZLCESJIJL-UHFFFAOYSA-N
MW472.40 g/mol
LogP4.58
Rot. Bonds4

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (PubChem CID 54404892) has the molecular formula C22H19Cl2N5OS and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
PubChem CID54404892
Molecular FormulaC22H19Cl2N5OS
Molecular Weight472.40 g/mol
Exact Mass471.07
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5ccc(Cl)c(Cl)c5s4)CC3=O)ccc12
InChIInChI=1S/C22H19Cl2N5OS/c23-17-4-2-14-8-15(31-21(14)20(17)24)10-28-5-6-29(19(30)11-28)9-13-1-3-16-18(7-13)26-12-27-22(16)25/h1-4,7-8,12H,5-6,9-11H2,(H2,25,26,27)
InChIKeyVPZLWZLCESJIJL-UHFFFAOYSA-N
XLogP4.58
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
CID 54148774
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
CID 139904198
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 142647097
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
CID 160694793
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54421385
4-[(3-acetyl-5-chloro-1H-indol-2-yl)methyl]-1-[(4-aminoquinazolin-7-yl)methyl]piperazin-2-one
CID 67014204
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one
CID 67013567
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-2-one
CID 10027758

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (CID 54404892) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(Cc4cc5ccc(Cl)c(Cl)c5s4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The InChIKey is VPZLWZLCESJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5OS/c23-17-4-2-14-8-15(31-21(14)20(17)24)10-28-5-6-29(19(30)11-28)9-13-1-3-16-18(7-13)26-12-27-22(16)25/h1-4,7-8,12H,5-6,9-11H2,(H2,25,26,27).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one has a molecular weight of 472.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 54404892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).