N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid

C21H33N3O4S — CID 172910142

About N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid (PubChem CID 172910142) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid.

Molecular Properties

• Compound Name: N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
• PubChem CID: 172910142
• Molecular Formula: C21H33N3O4S
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.22
• IUPAC Name: N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
• SMILES: CCc1nc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OCC4CC4)C[C@H]3C2)cs1.O=CO
• InChI: InChI=1S/C20H31N3O2S.CH2O2/c1-3-20-22-17(12-26-20)10-23-8-15-6-18(21-13(2)24)19(7-16(15)9-23)25-11-14-4-5-14;2-1-3/h12,14-16,18-19H,3-11H2,1-2H3,(H,21,24);1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1
• InChIKey: LYEJYQMWDNOLHM-LJBKODRFSA-N
• XLogP: 2.55
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?

The IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid (CID 172910142) is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid.

What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?

The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid is CCc1nc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OCC4CC4)C[C@H]3C2)cs1.O=CO.

What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?

The InChIKey is LYEJYQMWDNOLHM-LJBKODRFSA-N. The full InChI is InChI=1S/C20H31N3O2S.CH2O2/c1-3-20-22-17(12-26-20)10-23-8-15-6-18(21-13(2)24)19(7-16(15)9-23)25-11-14-4-5-14;2-1-3/h12,14-16,18-19H,3-11H2,1-2H3,(H,21,24);1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1.

What are the key properties of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid has a molecular weight of 423.58 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid is sourced from PubChem (CID 172910142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).