N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

C22H29ClN2O2S — CID 35042194

About N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide (PubChem CID 35042194) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
• PubChem CID: 35042194
• Molecular Formula: C22H29ClN2O2S
• Molecular Weight: 421.01 g/mol
• Exact Mass: 420.16
• IUPAC Name: N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
• SMILES: Cc1cc(OCC(=O)NC[C@H](c2cccs2)N2CCCCCC2)cc(C)c1Cl
• InChI: InChI=1S/C22H29ClN2O2S/c1-16-12-18(13-17(2)22(16)23)27-15-21(26)24-14-19(20-8-7-11-28-20)25-9-5-3-4-6-10-25/h7-8,11-13,19H,3-6,9-10,14-15H2,1-2H3,(H,24,26)/t19-/m1/s1
• InChIKey: HHYOPSDDNXRNIR-LJQANCHMSA-N
• XLogP: 5.13
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.01
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?

The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide (CID 35042194) is N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?

The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide is Cc1cc(OCC(=O)NC[C@H](c2cccs2)N2CCCCCC2)cc(C)c1Cl.

What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?

The InChIKey is HHYOPSDDNXRNIR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29ClN2O2S/c1-16-12-18(13-17(2)22(16)23)27-15-21(26)24-14-19(20-8-7-11-28-20)25-9-5-3-4-6-10-25/h7-8,11-13,19H,3-6,9-10,14-15H2,1-2H3,(H,24,26)/t19-/m1/s1.

What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?

N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 421.01 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 35042194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).