N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide

C21H26N2O3S — CID 59565379

IUPACN-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C21H26N2O3S/c1-14-10-17(26-20(27-6)19(24)23-21(2,3)4)12-16-11-15(8-7-9-25-5)13-22-18(14)16/h10-13,20H,9H2,1-6H3,(H,23,24)
InChIKeyZLCCCHFDTTZHMS-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.52
Rot. Bonds5

About N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide

N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide (PubChem CID 59565379) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
PubChem CID59565379
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
SMILESCOCC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C21H26N2O3S/c1-14-10-17(26-20(27-6)19(24)23-21(2,3)4)12-16-11-15(8-7-9-25-5)13-22-18(14)16/h10-13,20H,9H2,1-6H3,(H,23,24)
InChIKeyZLCCCHFDTTZHMS-UHFFFAOYSA-N
XLogP3.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 68763606
2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565300
2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 89432942
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565441
2-(3-ethyl-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 89499195
N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565478
N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 70834367
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
CID 90008118
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide
CID 90101516
N-tert-butyl-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide
CID 59565364
2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide
CID 68514965
2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 68513096

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide (CID 59565379) is N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide is COCC#Cc1cnc2c(C)cc(OC(SC)C(=O)NC(C)(C)C)cc2c1.
What is the InChIKey of N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
The InChIKey is ZLCCCHFDTTZHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-10-17(26-20(27-6)19(24)23-21(2,3)4)12-16-11-15(8-7-9-25-5)13-22-18(14)16/h10-13,20H,9H2,1-6H3,(H,23,24).
What are the key properties of N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide?
N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide has a molecular weight of 386.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).