1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one

C23H22ClN5OS2 — CID 69025687

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one
SMILESCc1cc(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)sc1-c1ccc(Cl)s1
InChIInChI=1S/C23H22ClN5OS2/c1-14-8-16(31-22(14)19-4-5-20(24)32-19)11-28-6-7-29(21(30)12-28)10-15-2-3-17-18(9-15)26-13-27-23(17)25/h2-5,8-9,13H,6-7,10-12H2,1H3,(H2,25,26,27)
InChIKeyWAYIRBUNUGCYLB-UHFFFAOYSA-N
MW484.05 g/mol
LogP4.81
Rot. Bonds5

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one (PubChem CID 69025687) has the molecular formula C23H22ClN5OS2 and a molecular weight of 484.05 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one
PubChem CID69025687
Molecular FormulaC23H22ClN5OS2
Molecular Weight484.05 g/mol
Exact Mass483.10
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one
SMILESCc1cc(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)sc1-c1ccc(Cl)s1
InChIInChI=1S/C23H22ClN5OS2/c1-14-8-16(31-22(14)19-4-5-20(24)32-19)11-28-6-7-29(21(30)12-28)10-15-2-3-17-18(9-15)26-13-27-23(17)25/h2-5,8-9,13H,6-7,10-12H2,1H3,(H2,25,26,27)
InChIKeyWAYIRBUNUGCYLB-UHFFFAOYSA-N
XLogP4.81
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.05
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one (CID 69025687) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one is Cc1cc(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)sc1-c1ccc(Cl)s1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
The InChIKey is WAYIRBUNUGCYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS2/c1-14-8-16(31-22(14)19-4-5-20(24)32-19)11-28-6-7-29(21(30)12-28)10-15-2-3-17-18(9-15)26-13-27-23(17)25/h2-5,8-9,13H,6-7,10-12H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one has a molecular weight of 484.05 g/mol, XLogP of 4.81, 5 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-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 69025687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).