1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one

C24H22ClN5OS — CID 67014644

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cccc(-c5ccc(Cl)s5)c4)CC3=O)ccc12
InChIInChI=1S/C24H22ClN5OS/c25-22-7-6-21(32-22)18-3-1-2-16(10-18)12-29-8-9-30(23(31)14-29)13-17-4-5-19-20(11-17)27-15-28-24(19)26/h1-7,10-11,15H,8-9,12-14H2,(H2,26,27,28)
InChIKeyVWJJWDDLUUVGNL-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.44
Rot. Bonds5

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one (PubChem CID 67014644) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one
PubChem CID67014644
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cccc(-c5ccc(Cl)s5)c4)CC3=O)ccc12
InChIInChI=1S/C24H22ClN5OS/c25-22-7-6-21(32-22)18-3-1-2-16(10-18)12-29-8-9-30(23(31)14-29)13-17-4-5-19-20(11-17)27-15-28-24(19)26/h1-7,10-11,15H,8-9,12-14H2,(H2,26,27,28)
InChIKeyVWJJWDDLUUVGNL-UHFFFAOYSA-N
XLogP4.44
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one (CID 67014644) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(Cc4cccc(-c5ccc(Cl)s5)c4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one?
The InChIKey is VWJJWDDLUUVGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c25-22-7-6-21(32-22)18-3-1-2-16(10-18)12-29-8-9-30(23(31)14-29)13-17-4-5-19-20(11-17)27-15-28-24(19)26/h1-7,10-11,15H,8-9,12-14H2,(H2,26,27,28).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one has a molecular weight of 463.99 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 67014644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).