[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone

C16H18N2O2S — CID 95315636

IUPAC[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone
SMILESO=C(c1ncoc1-c1cccs1)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H18N2O2S/c19-16(18-8-7-11-4-1-2-5-12(11)18)14-15(20-10-17-14)13-6-3-9-21-13/h3,6,9-12H,1-2,4-5,7-8H2/t11-,12-/m0/s1
InChIKeyBQOIKFAFYOZFIW-RYUDHWBXSA-N
MW302.40 g/mol
LogP3.81
Rot. Bonds2

About [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone

[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone (PubChem CID 95315636) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone
PubChem CID95315636
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone
SMILESO=C(c1ncoc1-c1cccs1)N1CC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H18N2O2S/c19-16(18-8-7-11-4-1-2-5-12(11)18)14-15(20-10-17-14)13-6-3-9-21-13/h3,6,9-12H,1-2,4-5,7-8H2/t11-,12-/m0/s1
InChIKeyBQOIKFAFYOZFIW-RYUDHWBXSA-N
XLogP3.81
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone (CID 95315636) is [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone is O=C(c1ncoc1-c1cccs1)N1CC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone?
The InChIKey is BQOIKFAFYOZFIW-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-16(18-8-7-11-4-1-2-5-12(11)18)14-15(20-10-17-14)13-6-3-9-21-13/h3,6,9-12H,1-2,4-5,7-8H2/t11-,12-/m0/s1.
What are the key properties of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone?
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone has a molecular weight of 302.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(5-thiophen-2-yl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 95315636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).