N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide

C20H25N3O4S — CID 70834367

IUPACN-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(N)COC)cc2c1
InChIInChI=1S/C20H25N3O4S/c1-20(21,13-26-3)23-18(24)19(28-4)27-16-7-8-17-15(11-16)10-14(12-22-17)6-5-9-25-2/h7-8,10-12,19H,9,13,21H2,1-4H3,(H,23,24)
InChIKeyLWWVZTJQRSWQJD-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.74
Rot. Bonds8

About N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide

N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide (PubChem CID 70834367) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
PubChem CID70834367
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(N)COC)cc2c1
InChIInChI=1S/C20H25N3O4S/c1-20(21,13-26-3)23-18(24)19(28-4)27-16-7-8-17-15(11-16)10-14(12-22-17)6-5-9-25-2/h7-8,10-12,19H,9,13,21H2,1-4H3,(H,23,24)
InChIKeyLWWVZTJQRSWQJD-UHFFFAOYSA-N
XLogP1.74
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565478
2-(3-ethynylquinolin-6-yl)oxy-N-(4-methoxy-2-methylbutan-2-yl)-2-methylsulfanylacetamide
CID 59565419
N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565379
N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 68763606
N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565366
2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565300
N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565365
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide
CID 87564991
N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 87121958
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565441
N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565430
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide
CID 91088136

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide (CID 70834367) is N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide is COCC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(N)COC)cc2c1.
What is the InChIKey of N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The InChIKey is LWWVZTJQRSWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(21,13-26-3)23-18(24)19(28-4)27-16-7-8-17-15(11-16)10-14(12-22-17)6-5-9-25-2/h7-8,10-12,19H,9,13,21H2,1-4H3,(H,23,24).
What are the key properties of N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide?
N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide has a molecular weight of 403.50 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 70834367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).