7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one

C22H22N6O2S — CID 146479520

IUPAC7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccccc2N2CCOCC2)nc2ccc(-c3cnc(N)s3)cc21
InChIInChI=1S/C22H22N6O2S/c1-27-18-12-14(19-13-24-22(23)31-19)6-7-16(18)26-20(21(27)29)25-15-4-2-3-5-17(15)28-8-10-30-11-9-28/h2-7,12-13H,8-11H2,1H3,(H2,23,24)(H,25,26)
InChIKeyXDKPYGZUYKINIR-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.22
Rot. Bonds4

About 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one

7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one (PubChem CID 146479520) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one.

Molecular Properties

Compound Name7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one
PubChem CID146479520
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccccc2N2CCOCC2)nc2ccc(-c3cnc(N)s3)cc21
InChIInChI=1S/C22H22N6O2S/c1-27-18-12-14(19-13-24-22(23)31-19)6-7-16(18)26-20(21(27)29)25-15-4-2-3-5-17(15)28-8-10-30-11-9-28/h2-7,12-13H,8-11H2,1H3,(H2,23,24)(H,25,26)
InChIKeyXDKPYGZUYKINIR-UHFFFAOYSA-N
XLogP3.22
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-benzylphenyl)acetamide
CID 163368421
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide
CID 163368467
US11319299, Example 619
CID 164608186
1-[5-(3-Morpholin-4-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907657
US11319299, Example 623
CID 138541743
US11319299, Example 621
CID 138551620
US11319299, Example 618
CID 164608185
2,3-Piperazinedione, 1-hexyl-4-((4-(2-thiazolylamino)phenyl)methyl)-
CID 3060278
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 163368394
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 163368424
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 163368426
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 163368430

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one?
The IUPAC name of 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one (CID 146479520) is 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one.
What is the SMILES notation for 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one?
The canonical SMILES for 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one is Cn1c(=O)c(Nc2ccccc2N2CCOCC2)nc2ccc(-c3cnc(N)s3)cc21.
What is the InChIKey of 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one?
The InChIKey is XDKPYGZUYKINIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-27-18-12-14(19-13-24-22(23)31-19)6-7-16(18)26-20(21(27)29)25-15-4-2-3-5-17(15)28-8-10-30-11-9-28/h2-7,12-13H,8-11H2,1H3,(H2,23,24)(H,25,26).
What are the key properties of 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one?
7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one has a molecular weight of 434.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one is sourced from PubChem (CID 146479520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).