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

C22H21N5O2S — CID 146479487

IUPAC1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3nccs3)cc21
InChIInChI=1S/C22H21N5O2S/c1-26-19-14-15(21-23-8-13-30-21)2-7-18(19)25-20(22(26)28)24-16-3-5-17(6-4-16)27-9-11-29-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,24,25)
InChIKeyNTRFIWRMGNNCTQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.64
Rot. Bonds4

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

1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one (PubChem CID 146479487) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one
PubChem CID146479487
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one
SMILESCn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3nccs3)cc21
InChIInChI=1S/C22H21N5O2S/c1-26-19-14-15(21-23-8-13-30-21)2-7-18(19)25-20(22(26)28)24-16-3-5-17(6-4-16)27-9-11-29-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,24,25)
InChIKeyNTRFIWRMGNNCTQ-UHFFFAOYSA-N
XLogP3.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 71579791
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
CID 117089651
N-[4-[1-[2-amino-5-(1,3-thiazol-2-yl)anilino]ethenyl]phenyl]acetamide
CID 70336057
2,6-dimethyl-3-(2-(4-morpholinophenyl)thiazol-5-yl)pyrimidin-4(3H)-one
CID 72948577
7-(2-Amino-1,3-thiazol-5-yl)-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
CID 142494266
7-(2-Amino-1,3-thiazol-4-yl)-1-methyl-3-(4-morpholin-4-ylanilino)quinoxalin-2-one
CID 142494269
1-[(3S)-4-acetyl-7-(5-amino-1,3-thiazol-2-yl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-propoxypropan-1-one
CID 146341074
1-Methyl-3-(2-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one
CID 146479488
7-(2-Amino-1,3-thiazol-4-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one
CID 146479506
7-(2-Amino-1,3-thiazol-5-yl)-1-methyl-3-(2-morpholin-4-ylanilino)quinoxalin-2-one
CID 146479520
7-(2-Amino-1,3-thiazol-4-yl)-1-methyl-3-[(4-methyl-4-morpholin-4-ylcyclohexa-1,5-dien-1-yl)amino]quinoxalin-2-one
CID 146561297
tert-butyl N-[5-[4-methyl-2-(4-morpholin-4-ylanilino)-3-oxoquinoxalin-6-yl]-1,3-thiazol-2-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 153512417

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one?
The IUPAC name of 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one (CID 146479487) is 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one.
What is the SMILES notation for 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one?
The canonical SMILES for 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one is Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3nccs3)cc21.
What is the InChIKey of 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one?
The InChIKey is NTRFIWRMGNNCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-26-19-14-15(21-23-8-13-30-21)2-7-18(19)25-20(22(26)28)24-16-3-5-17(6-4-16)27-9-11-29-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,24,25).
What are the key properties of 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one?
1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one has a molecular weight of 419.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one is sourced from PubChem (CID 146479487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).