4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide

C21H25ClN2O2S — CID 19483426

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide (PubChem CID 19483426) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide
• PubChem CID: 19483426
• Molecular Formula: C21H25ClN2O2S
• Molecular Weight: 404.96 g/mol
• Exact Mass: 404.13
• IUPAC Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide
• SMILES: Cc1cc(OCc2csc(C(=O)NC3CC4CCC(C3)N4C)c2)ccc1Cl
• InChI: InChI=1S/C21H25ClN2O2S/c1-13-7-18(5-6-19(13)22)26-11-14-8-20(27-12-14)21(25)23-15-9-16-3-4-17(10-15)24(16)2/h5-8,12,15-17H,3-4,9-11H2,1-2H3,(H,23,25)
• InChIKey: MFIUHEPFCFBBOV-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.96
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide?

The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide (CID 19483426) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide.

What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide?

The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide is Cc1cc(OCc2csc(C(=O)NC3CC4CCC(C3)N4C)c2)ccc1Cl.

What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide?

The InChIKey is MFIUHEPFCFBBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-13-7-18(5-6-19(13)22)26-11-14-8-20(27-12-14)21(25)23-15-9-16-3-4-17(10-15)24(16)2/h5-8,12,15-17H,3-4,9-11H2,1-2H3,(H,23,25).

What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide?

4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide has a molecular weight of 404.96 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19483426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).