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

C16H19N3O4S — CID 11439493

IUPAC[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
SMILESCCOc1ccc2c(C(=O)C3N[C@H]4CN[C@H]3C4)nsc2c1.O=CO
InChIInChI=1S/C15H17N3O2S.CH2O2/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;2-1-3/h3-4,6,8,11,14,16-17H,2,5,7H2,1H3;1H,(H,2,3)/t8-,11+,14?;/m1./s1
InChIKeyJCHIQVCBKDOPRX-MRYSRCRHSA-N
MW349.41 g/mol
LogP1.28
Rot. Bonds4

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

[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid (PubChem CID 11439493) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 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;formic acid.

Molecular Properties

Compound Name[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
PubChem CID11439493
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
SMILESCCOc1ccc2c(C(=O)C3N[C@H]4CN[C@H]3C4)nsc2c1.O=CO
InChIInChI=1S/C15H17N3O2S.CH2O2/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;2-1-3/h3-4,6,8,11,14,16-17H,2,5,7H2,1H3;1H,(H,2,3)/t8-,11+,14?;/m1./s1
InChIKeyJCHIQVCBKDOPRX-MRYSRCRHSA-N
XLogP1.28
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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;formic acid?
The IUPAC name of [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid (CID 11439493) is [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid.
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;formic acid?
The canonical SMILES for [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid is CCOc1ccc2c(C(=O)C3N[C@H]4CN[C@H]3C4)nsc2c1.O=CO.
What is the InChIKey of [(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid?
The InChIKey is JCHIQVCBKDOPRX-MRYSRCRHSA-N. The full InChI is InChI=1S/C15H17N3O2S.CH2O2/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;2-1-3/h3-4,6,8,11,14,16-17H,2,5,7H2,1H3;1H,(H,2,3)/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;formic acid?
[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid has a molecular weight of 349.41 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 11439493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).