1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid

C20H18ClN5O5S — CID 70117544

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid
SMILESNc1ncnc2cc(CN3C(=O)CNCC3(C(=O)O)C(=O)COc3ccc(Cl)s3)ccc12
InChIInChI=1S/C20H18ClN5O5S/c21-15-3-4-17(32-15)31-8-14(27)20(19(29)30)9-23-6-16(28)26(20)7-11-1-2-12-13(5-11)24-10-25-18(12)22/h1-5,10,23H,6-9H2,(H,29,30)(H2,22,24,25)
InChIKeyVPZOPJLFMZFSLJ-UHFFFAOYSA-N
MW475.91 g/mol
LogP1.33
Rot. Bonds7

About 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid

1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid (PubChem CID 70117544) has the molecular formula C20H18ClN5O5S and a molecular weight of 475.91 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid
PubChem CID70117544
Molecular FormulaC20H18ClN5O5S
Molecular Weight475.91 g/mol
Exact Mass475.07
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid
SMILESNc1ncnc2cc(CN3C(=O)CNCC3(C(=O)O)C(=O)COc3ccc(Cl)s3)ccc12
InChIInChI=1S/C20H18ClN5O5S/c21-15-3-4-17(32-15)31-8-14(27)20(19(29)30)9-23-6-16(28)26(20)7-11-1-2-12-13(5-11)24-10-25-18(12)22/h1-5,10,23H,6-9H2,(H,29,30)(H2,22,24,25)
InChIKeyVPZOPJLFMZFSLJ-UHFFFAOYSA-N
XLogP1.33
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid 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

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
CID 67013867
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-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
CID 67013906
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
CID 57025919
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
CID 174448595
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-ium-2-one
CID 57141271
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde
CID 174452082
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid (CID 70117544) is 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid is Nc1ncnc2cc(CN3C(=O)CNCC3(C(=O)O)C(=O)COc3ccc(Cl)s3)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid?
The InChIKey is VPZOPJLFMZFSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5S/c21-15-3-4-17(32-15)31-8-14(27)20(19(29)30)9-23-6-16(28)26(20)7-11-1-2-12-13(5-11)24-10-25-18(12)22/h1-5,10,23H,6-9H2,(H,29,30)(H2,22,24,25).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid?
1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid has a molecular weight of 475.91 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 70117544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).