1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one

C22H19ClFN5OS — CID 54548913

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5cc(F)c(Cl)cc5s4)CC3=O)ccc12
InChIInChI=1S/C22H19ClFN5OS/c23-17-8-20-14(7-18(17)24)6-15(31-20)10-28-3-4-29(21(30)11-28)9-13-1-2-16-19(5-13)26-12-27-22(16)25/h1-2,5-8,12H,3-4,9-11H2,(H2,25,26,27)
InChIKeyZINIRCLOOSOCLA-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.06
Rot. Bonds4

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one (PubChem CID 54548913) has the molecular formula C22H19ClFN5OS and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
PubChem CID54548913
Molecular FormulaC22H19ClFN5OS
Molecular Weight455.95 g/mol
Exact Mass455.10
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5cc(F)c(Cl)cc5s4)CC3=O)ccc12
InChIInChI=1S/C22H19ClFN5OS/c23-17-8-20-14(7-18(17)24)6-15(31-20)10-28-3-4-29(21(30)11-28)9-13-1-2-16-19(5-13)26-12-27-22(16)25/h1-2,5-8,12H,3-4,9-11H2,(H2,25,26,27)
InChIKeyZINIRCLOOSOCLA-UHFFFAOYSA-N
XLogP4.06
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.06
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-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one (CID 54548913) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(Cc4cc5cc(F)c(Cl)cc5s4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The InChIKey is ZINIRCLOOSOCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5OS/c23-17-8-20-14(7-18(17)24)6-15(31-20)10-28-3-4-29(21(30)11-28)9-13-1-2-16-19(5-13)26-12-27-22(16)25/h1-2,5-8,12H,3-4,9-11H2,(H2,25,26,27).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one has a molecular weight of 455.95 g/mol, XLogP of 4.06, 4 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-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 54548913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).