N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide

C29H30FN3O2S — CID 26339886

IUPACN-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H30FN3O2S/c1-32(2)14-15-33(29(34)22-6-5-7-24(30)17-22)19-23-16-21-10-13-26(36-4)18-27(21)31-28(23)20-8-11-25(35-3)12-9-20/h5-13,16-18H,14-15,19H2,1-4H3
InChIKeyMTUZZCYWYLFOHE-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.98
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide (PubChem CID 26339886) has the molecular formula C29H30FN3O2S and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
PubChem CID26339886
Molecular FormulaC29H30FN3O2S
Molecular Weight503.64 g/mol
Exact Mass503.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C29H30FN3O2S/c1-32(2)14-15-33(29(34)22-6-5-7-24(30)17-22)19-23-16-21-10-13-26(36-4)18-27(21)31-28(23)20-8-11-25(35-3)12-9-20/h5-13,16-18H,14-15,19H2,1-4H3
InChIKeyMTUZZCYWYLFOHE-UHFFFAOYSA-N
XLogP5.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-N-[[2-(3-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]propanamide
CID 25327123
N-cyclopropyl-N-[[2-(3-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 42420994
N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-fluorobenzamide
CID 29153761
N-[2-(dimethylamino)ethyl]-3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507331
2-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[(7-methylsulfanyl-2-thiophen-2-ylquinolin-3-yl)methyl]acetamide
CID 26356379
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CID 18563836
1-(3-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43226534
N-cyclopropyl-N-[[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide
CID 42484022
N-cyclopropyl-N-[[2-(3-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 42430371
3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide
CID 42278089
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine
CID 125177004
3-fluoro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 83285272

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide (CID 26339886) is N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide is COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?
The InChIKey is MTUZZCYWYLFOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2S/c1-32(2)14-15-33(29(34)22-6-5-7-24(30)17-22)19-23-16-21-10-13-26(36-4)18-27(21)31-28(23)20-8-11-25(35-3)12-9-20/h5-13,16-18H,14-15,19H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide has a molecular weight of 503.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide is sourced from PubChem (CID 26339886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).