2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide

C17H22Cl2N2OS — CID 2802755

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCN1C2CCC1CC(NC(=O)CSCc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H22Cl2N2OS/c1-21-14-4-5-15(21)8-13(7-14)20-17(22)10-23-9-11-2-3-12(18)6-16(11)19/h2-3,6,13-15H,4-5,7-10H2,1H3,(H,20,22)
InChIKeyKWPWPDLRHPHSLD-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.97
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide

2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide (PubChem CID 2802755) has the molecular formula C17H22Cl2N2OS and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
PubChem CID2802755
Molecular FormulaC17H22Cl2N2OS
Molecular Weight373.35 g/mol
Exact Mass372.08
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCN1C2CCC1CC(NC(=O)CSCc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H22Cl2N2OS/c1-21-14-4-5-15(21)8-13(7-14)20-17(22)10-23-9-11-2-3-12(18)6-16(11)19/h2-3,6,13-15H,4-5,7-10H2,1H3,(H,20,22)
InChIKeyKWPWPDLRHPHSLD-UHFFFAOYSA-N
XLogP3.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide with MolForge

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Related Compounds

2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-N-isopropyl-acetamide
CID 44398305
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CID 3986786
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide
CID 11508671
2-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-isopropylacetamide
CID 11523241
2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
CID 11551598
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
CID 11566071
2-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-methylacetamide
CID 11616836
2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide
CID 11710123
2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-N-methyl-acetamide
CID 44398452
3-[(2-chlorobenzyl)thio]-N-cyclohexylpropanamide
CID 3379555
2-(2,4-Dichlorophenyl)-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazolidin-4-one;hydrochloride
CID 172443409
2-(2,4-Dichlorophenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide (CID 2802755) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide is CN1C2CCC1CC(NC(=O)CSCc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
The InChIKey is KWPWPDLRHPHSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2OS/c1-21-14-4-5-15(21)8-13(7-14)20-17(22)10-23-9-11-2-3-12(18)6-16(11)19/h2-3,6,13-15H,4-5,7-10H2,1H3,(H,20,22).
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide?
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide has a molecular weight of 373.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide is sourced from PubChem (CID 2802755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).