[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone

C15H17N3O2S — CID 11439494

IUPAC[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone
SMILESCCOc1ccc2c(C(=O)C3N[C@H]4CN[C@H]3C4)nsc2c1
InChIInChI=1S/C15H17N3O2S/c1-2-20-9-3-4-10-12(6-9)21-18-13(10)15(19)14-11-5-8(17-14)7-16-11/h3-4,6,8,11,14,16-17H,2,5,7H2,1H3/t8-,11+,14?/m1/s1
InChIKeyFFEBWIJVJQHLMT-QJRCYLESSA-N
MW303.39 g/mol
LogP1.58
Rot. Bonds4

About [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone

[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone (PubChem CID 11439494) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone
PubChem CID11439494
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone
SMILESCCOc1ccc2c(C(=O)C3N[C@H]4CN[C@H]3C4)nsc2c1
InChIInChI=1S/C15H17N3O2S/c1-2-20-9-3-4-10-12(6-9)21-18-13(10)15(19)14-11-5-8(17-14)7-16-11/h3-4,6,8,11,14,16-17H,2,5,7H2,1H3/t8-,11+,14?/m1/s1
InChIKeyFFEBWIJVJQHLMT-QJRCYLESSA-N
XLogP1.58
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone?
The IUPAC name of [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone (CID 11439494) is [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone.
What is the SMILES notation for [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone?
The canonical SMILES for [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone is CCOc1ccc2c(C(=O)C3N[C@H]4CN[C@H]3C4)nsc2c1.
What is the InChIKey of [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone?
The InChIKey is FFEBWIJVJQHLMT-QJRCYLESSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-20-9-3-4-10-12(6-9)21-18-13(10)15(19)14-11-5-8(17-14)7-16-11/h3-4,6,8,11,14,16-17H,2,5,7H2,1H3/t8-,11+,14?/m1/s1.
What are the key properties of [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone?
[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone has a molecular weight of 303.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone is sourced from PubChem (CID 11439494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).