1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione

C14H23N3O2S — CID 166303560

IUPAC1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione
SMILESCC1CCSCCN1C(=O)C(=O)N1C[C@@H]2CC[C@H]1[C@H]2N
InChIInChI=1S/C14H23N3O2S/c1-9-4-6-20-7-5-16(9)13(18)14(19)17-8-10-2-3-11(17)12(10)15/h9-12H,2-8,15H2,1H3/t9?,10-,11-,12-/m0/s1
InChIKeyQYIWRUAHEJPOFM-LLTYBXMGSA-N
MW297.42 g/mol
LogP0.29
Rot. Bonds

About 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione

1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione (PubChem CID 166303560) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione
PubChem CID166303560
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione
SMILESCC1CCSCCN1C(=O)C(=O)N1C[C@@H]2CC[C@H]1[C@H]2N
InChIInChI=1S/C14H23N3O2S/c1-9-4-6-20-7-5-16(9)13(18)14(19)17-8-10-2-3-11(17)12(10)15/h9-12H,2-8,15H2,1H3/t9?,10-,11-,12-/m0/s1
InChIKeyQYIWRUAHEJPOFM-LLTYBXMGSA-N
XLogP0.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione?
The IUPAC name of 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione (CID 166303560) is 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione is CC1CCSCCN1C(=O)C(=O)N1C[C@@H]2CC[C@H]1[C@H]2N.
What is the InChIKey of 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione?
The InChIKey is QYIWRUAHEJPOFM-LLTYBXMGSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-9-4-6-20-7-5-16(9)13(18)14(19)17-8-10-2-3-11(17)12(10)15/h9-12H,2-8,15H2,1H3/t9?,10-,11-,12-/m0/s1.
What are the key properties of 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione?
1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione has a molecular weight of 297.42 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione is sourced from PubChem (CID 166303560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).