[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone

C17H20N4O4S — CID 128969543

IUPAC[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCC(C)c1noc([C@@]23CCC[C@@H]2CN(C(=O)c2ccc([N+](=O)[O-])s2)C3)n1
InChIInChI=1S/C17H20N4O4S/c1-10(2)14-18-16(25-19-14)17-7-3-4-11(17)8-20(9-17)15(22)12-5-6-13(26-12)21(23)24/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-,17-/m1/s1
InChIKeyVWOOOKMJUSCBEB-PIGZYNQJSA-N
MW376.44 g/mol
LogP3.36
Rot. Bonds4

About [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone

[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 128969543) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID128969543
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCC(C)c1noc([C@@]23CCC[C@@H]2CN(C(=O)c2ccc([N+](=O)[O-])s2)C3)n1
InChIInChI=1S/C17H20N4O4S/c1-10(2)14-18-16(25-19-14)17-7-3-4-11(17)8-20(9-17)15(22)12-5-6-13(26-12)21(23)24/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-,17-/m1/s1
InChIKeyVWOOOKMJUSCBEB-PIGZYNQJSA-N
XLogP3.36
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone (CID 128969543) is [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone is CC(C)c1noc([C@@]23CCC[C@@H]2CN(C(=O)c2ccc([N+](=O)[O-])s2)C3)n1.
What is the InChIKey of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is VWOOOKMJUSCBEB-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-10(2)14-18-16(25-19-14)17-7-3-4-11(17)8-20(9-17)15(22)12-5-6-13(26-12)21(23)24/h5-6,10-11H,3-4,7-9H2,1-2H3/t11-,17-/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone?
[(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 376.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 128969543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).