1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one

C24H24ClN5O2S — CID 67013567

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one
SMILESCOCC1CN(Cc2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C24H24ClN5O2S/c1-32-13-18-10-29(11-19-7-16-3-4-17(25)8-22(16)33-19)12-23(31)30(18)9-15-2-5-20-21(6-15)27-14-28-24(20)26/h2-8,14,18H,9-13H2,1H3,(H2,26,27,28)
InChIKeyLBFSDQWYKYNZPL-UHFFFAOYSA-N
MW482.01 g/mol
LogP3.94
Rot. Bonds6

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one (PubChem CID 67013567) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one
PubChem CID67013567
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one
SMILESCOCC1CN(Cc2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C24H24ClN5O2S/c1-32-13-18-10-29(11-19-7-16-3-4-17(25)8-22(16)33-19)12-23(31)30(18)9-15-2-5-20-21(6-15)27-14-28-24(20)26/h2-8,14,18H,9-13H2,1H3,(H2,26,27,28)
InChIKeyLBFSDQWYKYNZPL-UHFFFAOYSA-N
XLogP3.94
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde
CID 175240518
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane
CID 142041116
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
CID 174450223
2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid
CID 67014804
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54421385
methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate
CID 67108957
propan-2-yl N-[[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]methyl]carbamate
CID 67015087
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide
CID 67109277
(3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one
CID 70125795
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54404892
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide
CID 57322564
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one
CID 54117126

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one (CID 67013567) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one is COCC1CN(Cc2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1ccc2c(N)ncnc2c1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one?
The InChIKey is LBFSDQWYKYNZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-32-13-18-10-29(11-19-7-16-3-4-17(25)8-22(16)33-19)12-23(31)30(18)9-15-2-5-20-21(6-15)27-14-28-24(20)26/h2-8,14,18H,9-13H2,1H3,(H2,26,27,28).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one has a molecular weight of 482.01 g/mol, XLogP of 3.94, 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-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one is sourced from PubChem (CID 67013567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).