2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide

C20H30N2OS — CID 46839310

IUPAC2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H30N2OS/c1-15-7-5-8-16(2)20(15)21-19(23)14-24-13-17-9-6-12-22-11-4-3-10-18(17)22/h5,7-8,17-18H,3-4,6,9-14H2,1-2H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyXGKOVLQCDRSZNO-ZWKOTPCHSA-N
MW346.54 g/mol
LogP4.24
Rot. Bonds5

About 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 46839310) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID46839310
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C20H30N2OS/c1-15-7-5-8-16(2)20(15)21-19(23)14-24-13-17-9-6-12-22-11-4-3-10-18(17)22/h5,7-8,17-18H,3-4,6,9-14H2,1-2H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyXGKOVLQCDRSZNO-ZWKOTPCHSA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 46839310) is 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is XGKOVLQCDRSZNO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-15-7-5-8-16(2)20(15)21-19(23)14-24-13-17-9-6-12-22-11-4-3-10-18(17)22/h5,7-8,17-18H,3-4,6,9-14H2,1-2H3,(H,21,23)/t17-,18+/m0/s1.
What are the key properties of 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 346.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 46839310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).