2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide

C27H40N2OS — CID 144523052

IUPAC2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide
SMILESCC1CC2CC(CNC(=O)C(C)(C)NSCCc3cccc4c3C=CCC4)CC(C1)C2
InChIInChI=1S/C27H40N2OS/c1-19-13-20-15-21(14-19)17-22(16-20)18-28-26(30)27(2,3)29-31-12-11-24-9-6-8-23-7-4-5-10-25(23)24/h5-6,8-10,19-22,29H,4,7,11-18H2,1-3H3,(H,28,30)
InChIKeySQAQDOHWFYKIRC-UHFFFAOYSA-N
MW440.70 g/mol
LogP5.78
Rot. Bonds8

About 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide

2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide (PubChem CID 144523052) has the molecular formula C27H40N2OS and a molecular weight of 440.70 g/mol. Its IUPAC name is 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide.

Molecular Properties

Compound Name2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide
PubChem CID144523052
Molecular FormulaC27H40N2OS
Molecular Weight440.70 g/mol
Exact Mass440.29
IUPAC Name2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide
SMILESCC1CC2CC(CNC(=O)C(C)(C)NSCCc3cccc4c3C=CCC4)CC(C1)C2
InChIInChI=1S/C27H40N2OS/c1-19-13-20-15-21(14-19)17-22(16-20)18-28-26(30)27(2,3)29-31-12-11-24-9-6-8-23-7-4-5-10-25(23)24/h5-6,8-10,19-22,29H,4,7,11-18H2,1-3H3,(H,28,30)
InChIKeySQAQDOHWFYKIRC-UHFFFAOYSA-N
XLogP5.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide?
The IUPAC name of 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide (CID 144523052) is 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide.
What is the SMILES notation for 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide?
The canonical SMILES for 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide is CC1CC2CC(CNC(=O)C(C)(C)NSCCc3cccc4c3C=CCC4)CC(C1)C2.
What is the InChIKey of 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide?
The InChIKey is SQAQDOHWFYKIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2OS/c1-19-13-20-15-21(14-19)17-22(16-20)18-28-26(30)27(2,3)29-31-12-11-24-9-6-8-23-7-4-5-10-25(23)24/h5-6,8-10,19-22,29H,4,7,11-18H2,1-3H3,(H,28,30).
What are the key properties of 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide?
2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide has a molecular weight of 440.70 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dihydronaphthalen-1-yl)ethylsulfanylamino]-2-methyl-N-[(7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]propanamide is sourced from PubChem (CID 144523052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).