1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione

C24H26ClN5O2S — CID 69026379

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione
SMILESCCCCC1CN(Cc2ccc3c(N)ncnc3c2)C(=O)C(=O)N1C/C=C/c1ccc(Cl)s1
InChIInChI=1S/C24H26ClN5O2S/c1-2-3-5-17-14-29(13-16-7-9-19-20(12-16)27-15-28-22(19)26)23(31)24(32)30(17)11-4-6-18-8-10-21(25)33-18/h4,6-10,12,15,17H,2-3,5,11,13-14H2,1H3,(H2,26,27,28)/b6-4+
InChIKeyQBWGNJQJSYCUHW-GQCTYLIASA-N
MW484.03 g/mol
LogP4.37
Rot. Bonds8

About 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione

1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione (PubChem CID 69026379) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione
PubChem CID69026379
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione
SMILESCCCCC1CN(Cc2ccc3c(N)ncnc3c2)C(=O)C(=O)N1C/C=C/c1ccc(Cl)s1
InChIInChI=1S/C24H26ClN5O2S/c1-2-3-5-17-14-29(13-16-7-9-19-20(12-16)27-15-28-22(19)26)23(31)24(32)30(17)11-4-6-18-8-10-21(25)33-18/h4,6-10,12,15,17H,2-3,5,11,13-14H2,1H3,(H2,26,27,28)/b6-4+
InChIKeyQBWGNJQJSYCUHW-GQCTYLIASA-N
XLogP4.37
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-6-methyl-3-propylpiperazin-2-one
CID 67015075
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
CID 69024936
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one
CID 67014862
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
CID 174448595
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one
CID 68897169
(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one
CID 91393990

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione (CID 69026379) is 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione is CCCCC1CN(Cc2ccc3c(N)ncnc3c2)C(=O)C(=O)N1C/C=C/c1ccc(Cl)s1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione?
The InChIKey is QBWGNJQJSYCUHW-GQCTYLIASA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-2-3-5-17-14-29(13-16-7-9-19-20(12-16)27-15-28-22(19)26)23(31)24(32)30(17)11-4-6-18-8-10-21(25)33-18/h4,6-10,12,15,17H,2-3,5,11,13-14H2,1H3,(H2,26,27,28)/b6-4+.
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione?
1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione has a molecular weight of 484.03 g/mol, XLogP of 4.37, 8 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]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione is sourced from PubChem (CID 69026379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).