1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone

C16H19N3O3S — CID 164642589

IUPAC1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCS(=O)(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C16H19N3O3S/c20-16(12-18-9-4-8-17-18)19-10-5-11-23(21,22)13-15(19)14-6-2-1-3-7-14/h1-4,6-9,15H,5,10-13H2/t15-/m0/s1
InChIKeyLQACRASSCDTKCW-HNNXBMFYSA-N
MW333.41 g/mol
LogP1.27
Rot. Bonds3

About 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone

1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone (PubChem CID 164642589) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
PubChem CID164642589
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCS(=O)(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C16H19N3O3S/c20-16(12-18-9-4-8-17-18)19-10-5-11-23(21,22)13-15(19)14-6-2-1-3-7-14/h1-4,6-9,15H,5,10-13H2/t15-/m0/s1
InChIKeyLQACRASSCDTKCW-HNNXBMFYSA-N
XLogP1.27
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone (CID 164642589) is 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCCS(=O)(=O)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
The InChIKey is LQACRASSCDTKCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-16(12-18-9-4-8-17-18)19-10-5-11-23(21,22)13-15(19)14-6-2-1-3-7-14/h1-4,6-9,15H,5,10-13H2/t15-/m0/s1.
What are the key properties of 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone has a molecular weight of 333.41 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 164642589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).