4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one

C22H27N3O3S — CID 118736856

IUPAC4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
SMILESCOCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIInChI=1S/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3
InChIKeyVJQALSOBHVEJQM-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.05
Rot. Bonds7

About 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one

4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one (PubChem CID 118736856) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one.

Molecular Properties

Compound Name4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
PubChem CID118736856
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
SMILESCOCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIInChI=1S/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3
InChIKeyVJQALSOBHVEJQM-UHFFFAOYSA-N
XLogP4.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-8-methyl-6-(1,3-thiazol-5-yl)-1H-quinolin-2-one
CID 118736855
4-[[4-(2-Methoxyethoxy)cyclohexyl]amino]-1,8-dimethyl-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736857
4-[(4-methoxycyclohexyl)amino]-8-methyl-6-(1,3-thiazol-5-yl)-1H-quinolin-2-one
CID 118736859
4-[(4-Methoxycyclohexyl)amino]-1,8-dimethyl-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736861
4-[(4-methoxycyclohexyl)amino]-8-methyl-6-(1,3-thiazol-5-yl)-1H-quinazolin-2-one
CID 118736878
N-methyl-4-[[2-oxo-6-(1,3-thiazol-5-yl)-1H-quinolin-4-yl]amino]cyclohexane-1-carboxamide
CID 118736884
N-methyl-4-[[8-methyl-2-oxo-6-(1,3-thiazol-5-yl)-1H-quinolin-4-yl]amino]cyclohexane-1-carboxamide
CID 118736885
4-[[1,8-dimethyl-2-oxo-6-(1,3-thiazol-5-yl)quinolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
CID 118736887
4-[[1-ethyl-2-oxo-6-(1,3-thiazol-5-yl)quinolin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
CID 118736849
4-[(Tetrahydro-2H-pyran-4-yl)amino]-6-(5-thiazolyl)-2(1h)-quinolinone
CID 118736850
8-methyl-4-(oxan-4-ylamino)-6-(1,3-thiazol-5-yl)-1H-quinolin-2-one
CID 118736851
1-Methyl-4-(oxan-4-ylamino)-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736852

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one?
The IUPAC name of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one (CID 118736856) is 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one.
What is the SMILES notation for 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one?
The canonical SMILES for 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one is COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1.
What is the InChIKey of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one?
The InChIKey is VJQALSOBHVEJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3.
What are the key properties of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one?
4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one has a molecular weight of 413.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one is sourced from PubChem (CID 118736856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).