2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide

C17H25N3O3S — CID 172656051

IUPAC2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CC(=O)NCc3cccs3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C17H25N3O3S/c1-11(21)19-15-5-12-8-20(9-13(12)6-16(15)22)10-17(23)18-7-14-3-2-4-24-14/h2-4,12-13,15-16,22H,5-10H2,1H3,(H,18,23)(H,19,21)/t12-,13+,15-,16-/m1/s1
InChIKeyMDLIFNXBYJAWHD-OCVGTWLNSA-N
MW351.47 g/mol
LogP0.57
Rot. Bonds5

About 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 172656051) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID172656051
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CC(=O)NCc3cccs3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C17H25N3O3S/c1-11(21)19-15-5-12-8-20(9-13(12)6-16(15)22)10-17(23)18-7-14-3-2-4-24-14/h2-4,12-13,15-16,22H,5-10H2,1H3,(H,18,23)(H,19,21)/t12-,13+,15-,16-/m1/s1
InChIKeyMDLIFNXBYJAWHD-OCVGTWLNSA-N
XLogP0.57
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 169411366
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 96535726
2-[(3R)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 96535725
2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 135099954
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9248959
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 114779811
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 62357149
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119927713

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 172656051) is 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(CC(=O)NCc3cccs3)C[C@@H]2C[C@H]1O.
What is the InChIKey of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is MDLIFNXBYJAWHD-OCVGTWLNSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-11(21)19-15-5-12-8-20(9-13(12)6-16(15)22)10-17(23)18-7-14-3-2-4-24-14/h2-4,12-13,15-16,22H,5-10H2,1H3,(H,18,23)(H,19,21)/t12-,13+,15-,16-/m1/s1.
What are the key properties of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 351.47 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 172656051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).