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

C22H24ClN5O4S — CID 69025716

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
SMILESCOCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)C(C)CN1C(=O)COc1csc(Cl)c1
InChIInChI=1S/C22H24ClN5O4S/c1-13-7-28(20(29)10-32-15-6-19(23)33-11-15)18(9-31-2)22(30)27(13)8-14-3-4-16-17(5-14)25-12-26-21(16)24/h3-6,11-13,18H,7-10H2,1-2H3,(H2,24,25,26)
InChIKeyYQOUBCQHPDMPDJ-UHFFFAOYSA-N
MW489.99 g/mol
LogP2.58
Rot. Bonds7

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

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one (PubChem CID 69025716) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
PubChem CID69025716
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
SMILESCOCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)C(C)CN1C(=O)COc1csc(Cl)c1
InChIInChI=1S/C22H24ClN5O4S/c1-13-7-28(20(29)10-32-15-6-19(23)33-11-15)18(9-31-2)22(30)27(13)8-14-3-4-16-17(5-14)25-12-26-21(16)24/h3-6,11-13,18H,7-10H2,1-2H3,(H2,24,25,26)
InChIKeyYQOUBCQHPDMPDJ-UHFFFAOYSA-N
XLogP2.58
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69026480
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one
CID 67014563
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
(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
CID 91525678
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-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
(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]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
CID 69027210
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 87236465
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one (CID 69025716) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one is COCC1C(=O)N(Cc2ccc3c(N)ncnc3c2)C(C)CN1C(=O)COc1csc(Cl)c1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one?
The InChIKey is YQOUBCQHPDMPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-13-7-28(20(29)10-32-15-6-19(23)33-11-15)18(9-31-2)22(30)27(13)8-14-3-4-16-17(5-14)25-12-26-21(16)24/h3-6,11-13,18H,7-10H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one has a molecular weight of 489.99 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one is sourced from PubChem (CID 69025716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).