N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide

C21H26N2O4S — CID 59565478

IUPACN-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCOCC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)23-19(24)20(28-5)27-17-8-9-18-16(12-17)11-15(13-22-18)7-6-10-26-14-25-4/h8-9,11-13,20H,10,14H2,1-5H3,(H,23,24)
InChIKeyKWUWZALEPTVYBH-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.19
Rot. Bonds7

About N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide

N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide (PubChem CID 59565478) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
PubChem CID59565478
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCOCC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)23-19(24)20(28-5)27-17-8-9-18-16(12-17)11-15(13-22-18)7-6-10-26-14-25-4/h8-9,11-13,20H,10,14H2,1-5H3,(H,23,24)
InChIKeyKWUWZALEPTVYBH-UHFFFAOYSA-N
XLogP3.19
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 70834367
N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565379
2-(3-ethynylquinolin-6-yl)oxy-N-(4-methoxy-2-methylbutan-2-yl)-2-methylsulfanylacetamide
CID 59565419
N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565366
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide
CID 87564991
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-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565365
2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565300
N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 87121958
N-(2-cyano-1-methoxypropan-2-yl)-2-[7-fluoro-3-(2-trimethylsilylethynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565430
7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine
CID 89171428
methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate
CID 89432936

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide (CID 59565478) is N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide is COCOCC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C)cc2c1.
What is the InChIKey of N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide?
The InChIKey is KWUWZALEPTVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-21(2,3)23-19(24)20(28-5)27-17-8-9-18-16(12-17)11-15(13-22-18)7-6-10-26-14-25-4/h8-9,11-13,20H,10,14H2,1-5H3,(H,23,24).
What are the key properties of N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide?
N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide has a molecular weight of 402.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).