1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one

C21H21Cl2N5O3S — CID 69027210

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)COc1sc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N5O3S/c1-2-16-20(30)27(9-12-3-4-13-15(7-12)25-11-26-19(13)24)5-6-28(16)18(29)10-31-21-14(22)8-17(23)32-21/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H2,24,25,26)
InChIKeyWWJFFFMIPOIPKY-UHFFFAOYSA-N
MW494.40 g/mol
LogP3.61
Rot. Bonds6

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one (PubChem CID 69027210) has the molecular formula C21H21Cl2N5O3S and a molecular weight of 494.40 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
PubChem CID69027210
Molecular FormulaC21H21Cl2N5O3S
Molecular Weight494.40 g/mol
Exact Mass493.07
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)COc1sc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N5O3S/c1-2-16-20(30)27(9-12-3-4-13-15(7-12)25-11-26-19(13)24)5-6-28(16)18(29)10-31-21-14(22)8-17(23)32-21/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H2,24,25,26)
InChIKeyWWJFFFMIPOIPKY-UHFFFAOYSA-N
XLogP3.61
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one with MolForge

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Related Compounds

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
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 69026016
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-fluorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 54186917
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 87236465
(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-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one (CID 69027210) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one is CCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)COc1sc(Cl)cc1Cl.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
The InChIKey is WWJFFFMIPOIPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3S/c1-2-16-20(30)27(9-12-3-4-13-15(7-12)25-11-26-19(13)24)5-6-28(16)18(29)10-31-21-14(22)8-17(23)32-21/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one has a molecular weight of 494.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 69027210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).