1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one

C22H21ClN6OS — CID 139904198

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CC4=CNc5cc(Cl)ccc5S4)CC3=O)ccc12
InChIInChI=1S/C22H21ClN6OS/c23-15-2-4-20-19(8-15)25-9-16(31-20)11-28-5-6-29(21(30)12-28)10-14-1-3-17-18(7-14)26-13-27-22(17)24/h1-4,7-9,13,25H,5-6,10-12H2,(H2,24,26,27)
InChIKeyTVIRZIVPMYPTIQ-UHFFFAOYSA-N
MW452.97 g/mol
LogP3.57
Rot. Bonds4

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one (PubChem CID 139904198) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
PubChem CID139904198
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CC4=CNc5cc(Cl)ccc5S4)CC3=O)ccc12
InChIInChI=1S/C22H21ClN6OS/c23-15-2-4-20-19(8-15)25-9-16(31-20)11-28-5-6-29(21(30)12-28)10-14-1-3-17-18(7-14)26-13-27-22(17)24/h1-4,7-9,13,25H,5-6,10-12H2,(H2,24,26,27)
InChIKeyTVIRZIVPMYPTIQ-UHFFFAOYSA-N
XLogP3.57
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one with MolForge

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Related Compounds

4-[(3-acetyl-5-chloro-1H-indol-2-yl)methyl]-1-[(4-aminoquinazolin-7-yl)methyl]piperazin-2-one
CID 67014204
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-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-2-one
CID 10027758
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
CID 54148774
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
CID 54143172
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
2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 142647097
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-2-one
CID 69025109

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one (CID 139904198) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(CC4=CNc5cc(Cl)ccc5S4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one?
The InChIKey is TVIRZIVPMYPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c23-15-2-4-20-19(8-15)25-9-16(31-20)11-28-5-6-29(21(30)12-28)10-14-1-3-17-18(7-14)26-13-27-22(17)24/h1-4,7-9,13,25H,5-6,10-12H2,(H2,24,26,27).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one has a molecular weight of 452.97 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 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-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 139904198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).