2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

C19H25ClN2O2S — CID 91769076

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 91769076) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
• PubChem CID: 91769076
• Molecular Formula: C19H25ClN2O2S
• Molecular Weight: 380.94 g/mol
• Exact Mass: 380.13
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
• SMILES: O=C(CSCc1ccccc1Cl)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H25ClN2O2S/c20-15-6-2-1-5-13(15)11-25-12-16(23)21-17-14-7-10-24-19(14)18(17)22-8-3-4-9-22/h1-2,5-6,14,17-19H,3-4,7-12H2,(H,21,23)/t14-,17+,18-,19-/m1/s1
• InChIKey: MJEWKSQUFXDROY-ZWQIFLOQSA-N
• XLogP: 2.94
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.94
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (CID 91769076) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is O=C(CSCc1ccccc1Cl)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

The InChIKey is MJEWKSQUFXDROY-ZWQIFLOQSA-N. The full InChI is InChI=1S/C19H25ClN2O2S/c20-15-6-2-1-5-13(15)11-25-12-16(23)21-17-14-7-10-24-19(14)18(17)22-8-3-4-9-22/h1-2,5-6,14,17-19H,3-4,7-12H2,(H,21,23)/t14-,17+,18-,19-/m1/s1.

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide has a molecular weight of 380.94 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is sourced from PubChem (CID 91769076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).