1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one

C22H24ClN5O5S — CID 67013867

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
SMILESCOC1CN(C(=O)COc2ccc(Cl)s2)C(C)(OC)C(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C22H24ClN5O5S/c1-22(32-3)21(30)27(9-13-4-5-14-15(8-13)25-12-26-20(14)24)18(31-2)10-28(22)17(29)11-33-19-7-6-16(23)34-19/h4-8,12,18H,9-11H2,1-3H3,(H2,24,25,26)
InChIKeyGPBKBDBSGQIFBN-UHFFFAOYSA-N
MW505.98 g/mol
LogP2.51
Rot. Bonds7

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one (PubChem CID 67013867) has the molecular formula C22H24ClN5O5S and a molecular weight of 505.98 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
PubChem CID67013867
Molecular FormulaC22H24ClN5O5S
Molecular Weight505.98 g/mol
Exact Mass505.12
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
SMILESCOC1CN(C(=O)COc2ccc(Cl)s2)C(C)(OC)C(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C22H24ClN5O5S/c1-22(32-3)21(30)27(9-13-4-5-14-15(8-13)25-12-26-20(14)24)18(31-2)10-28(22)17(29)11-33-19-7-6-16(23)34-19/h4-8,12,18H,9-11H2,1-3H3,(H2,24,25,26)
InChIKeyGPBKBDBSGQIFBN-UHFFFAOYSA-N
XLogP2.51
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one
CID 174424090
1-[(4-aminoquinazolin-7-yl)methyl]-2-[2-(5-chlorothiophen-2-yl)oxyacetyl]-6-oxopiperazine-2-carboxylic acid
CID 70117544
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69026480
(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-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69025716
(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-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 69026016
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one
CID 67015009
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one (CID 67013867) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one is COC1CN(C(=O)COc2ccc(Cl)s2)C(C)(OC)C(=O)N1Cc1ccc2c(N)ncnc2c1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one?
The InChIKey is GPBKBDBSGQIFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O5S/c1-22(32-3)21(30)27(9-13-4-5-14-15(8-13)25-12-26-20(14)24)18(31-2)10-28(22)17(29)11-33-19-7-6-16(23)34-19/h4-8,12,18H,9-11H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one has a molecular weight of 505.98 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one is sourced from PubChem (CID 67013867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).