2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid

C17H26N2O4S — CID 154914261

IUPAC2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid
SMILESCN(CC(=O)NCc1cccs1)C1C[C@H]2CC(O)C[C@H]2C1.O=CO
InChIInChI=1S/C16H24N2O2S.CH2O2/c1-18(10-16(20)17-9-15-3-2-4-21-15)13-5-11-7-14(19)8-12(11)6-13;2-1-3/h2-4,11-14,19H,5-10H2,1H3,(H,17,20);1H,(H,2,3)/t11-,12+,13?,14?;
InChIKeyFDWAIKLTZVHJGN-VLPUPSJZSA-N
MW354.47 g/mol
LogP1.55
Rot. Bonds5

About 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid

2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid (PubChem CID 154914261) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid
PubChem CID154914261
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid
SMILESCN(CC(=O)NCc1cccs1)C1C[C@H]2CC(O)C[C@H]2C1.O=CO
InChIInChI=1S/C16H24N2O2S.CH2O2/c1-18(10-16(20)17-9-15-3-2-4-21-15)13-5-11-7-14(19)8-12(11)6-13;2-1-3/h2-4,11-14,19H,5-10H2,1H3,(H,17,20);1H,(H,2,3)/t11-,12+,13?,14?;
InChIKeyFDWAIKLTZVHJGN-VLPUPSJZSA-N
XLogP1.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid?
The IUPAC name of 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid (CID 154914261) is 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid.
What is the SMILES notation for 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid?
The canonical SMILES for 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid is CN(CC(=O)NCc1cccs1)C1C[C@H]2CC(O)C[C@H]2C1.O=CO.
What is the InChIKey of 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid?
The InChIKey is FDWAIKLTZVHJGN-VLPUPSJZSA-N. The full InChI is InChI=1S/C16H24N2O2S.CH2O2/c1-18(10-16(20)17-9-15-3-2-4-21-15)13-5-11-7-14(19)8-12(11)6-13;2-1-3/h2-4,11-14,19H,5-10H2,1H3,(H,17,20);1H,(H,2,3)/t11-,12+,13?,14?;.
What are the key properties of 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid?
2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid has a molecular weight of 354.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide;formic acid is sourced from PubChem (CID 154914261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).