2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide

C20H30N2OS — CID 557618

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCN1C2CCC1CC(NC(=O)CSc1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C20H30N2OS/c1-20(2,3)14-5-9-18(10-6-14)24-13-19(23)21-15-11-16-7-8-17(12-15)22(16)4/h5-6,9-10,15-17H,7-8,11-13H2,1-4H3,(H,21,23)
InChIKeyQXYGTAJSFXFZEM-UHFFFAOYSA-N
MW346.54 g/mol
LogP3.82
Rot. Bonds4

About 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide

2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide (PubChem CID 557618) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
PubChem CID557618
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCN1C2CCC1CC(NC(=O)CSc1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C20H30N2OS/c1-20(2,3)14-5-9-18(10-6-14)24-13-19(23)21-15-11-16-7-8-17(12-15)22(16)4/h5-6,9-10,15-17H,7-8,11-13H2,1-4H3,(H,21,23)
InChIKeyQXYGTAJSFXFZEM-UHFFFAOYSA-N
XLogP3.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide (CID 557618) is 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide is CN1C2CCC1CC(NC(=O)CSc1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The InChIKey is QXYGTAJSFXFZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-20(2,3)14-5-9-18(10-6-14)24-13-19(23)21-15-11-16-7-8-17(12-15)22(16)4/h5-6,9-10,15-17H,7-8,11-13H2,1-4H3,(H,21,23).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide has a molecular weight of 346.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide is sourced from PubChem (CID 557618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).