N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

C25H22ClN3O4S — CID 25465139

IUPACN-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1csc(C)n1
InChIInChI=1S/C25H22ClN3O4S/c1-15-27-21(13-34-15)25(30)29(6-7-31-2)12-18-8-17-10-22-23(33-14-32-22)11-20(17)28-24(18)16-4-3-5-19(26)9-16/h3-5,8-11,13H,6-7,12,14H2,1-2H3
InChIKeyOTPDYCAGGDBJIM-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.34
Rot. Bonds7

About N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 25465139) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID25465139
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC NameN-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1csc(C)n1
InChIInChI=1S/C25H22ClN3O4S/c1-15-27-21(13-34-15)25(30)29(6-7-31-2)12-18-8-17-10-22-23(33-14-32-22)11-20(17)28-24(18)16-4-3-5-19(26)9-16/h3-5,8-11,13H,6-7,12,14H2,1-2H3
InChIKeyOTPDYCAGGDBJIM-UHFFFAOYSA-N
XLogP5.34
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 3216993
N-(2-methoxyethyl)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 42539160
3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide
CID 42278089
N-(3-methoxypropyl)-2,5-dimethyl-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrazole-3-carboxamide
CID 26355965
N-[[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl]-N-(2-methoxyethyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 42406669
2-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55439249
N-(3-methoxypropyl)-5,6-dimethyl-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 45210172
N-(3-methoxypropyl)-N-[(6-thiophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]cyclohexanecarboxamide
CID 42482769
(2S)-N-[[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]-N-(2-methoxyethyl)oxolane-2-carboxamide
CID 26327843
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 3216949
N-[[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 42162632
1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4214772

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 25465139) is N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide is COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1csc(C)n1.
What is the InChIKey of N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is OTPDYCAGGDBJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-15-27-21(13-34-15)25(30)29(6-7-31-2)12-18-8-17-10-22-23(33-14-32-22)11-20(17)28-24(18)16-4-3-5-19(26)9-16/h3-5,8-11,13H,6-7,12,14H2,1-2H3.
What are the key properties of N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25465139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).