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

C20H20ClN5OS — CID 54126901

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CC=Cc4csc(Cl)c4)CC3=O)ccc12
InChIInChI=1S/C20H20ClN5OS/c21-18-9-15(12-28-18)2-1-5-25-6-7-26(19(27)11-25)10-14-3-4-16-17(8-14)23-13-24-20(16)22/h1-4,8-9,12-13H,5-7,10-11H2,(H2,22,23,24)
InChIKeyNRPHAKZHAZCDLY-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.28
Rot. Bonds5

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

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one (PubChem CID 54126901) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
PubChem CID54126901
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CC=Cc4csc(Cl)c4)CC3=O)ccc12
InChIInChI=1S/C20H20ClN5OS/c21-18-9-15(12-28-18)2-1-5-25-6-7-26(19(27)11-25)10-14-3-4-16-17(8-14)23-13-24-20(16)22/h1-4,8-9,12-13H,5-7,10-11H2,(H2,22,23,24)
InChIKeyNRPHAKZHAZCDLY-UHFFFAOYSA-N
XLogP3.28
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one with MolForge

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
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-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
CID 54148774
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
CID 139904198
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
CID 69024936
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
CID 160694793
7-[[4-[3-(5-bromothiophen-2-yl)prop-2-enyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 141012316
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one
CID 67014862
4-[(3-acetyl-5-chloro-1H-indol-2-yl)methyl]-1-[(4-aminoquinazolin-7-yl)methyl]piperazin-2-one
CID 67014204

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one (CID 54126901) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(CC=Cc4csc(Cl)c4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one?
The InChIKey is NRPHAKZHAZCDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c21-18-9-15(12-28-18)2-1-5-25-6-7-26(19(27)11-25)10-14-3-4-16-17(8-14)23-13-24-20(16)22/h1-4,8-9,12-13H,5-7,10-11H2,(H2,22,23,24).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one has a molecular weight of 413.93 g/mol, XLogP of 3.28, 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-3-yl)prop-2-enyl]piperazin-2-one is sourced from PubChem (CID 54126901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).