1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone

C16H19N3O3S — CID 121191984

IUPAC1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C16H19N3O3S/c20-16(13-19-9-4-8-17-19)18-10-7-15(23(21,22)12-11-18)14-5-2-1-3-6-14/h1-6,8-9,15H,7,10-13H2
InChIKeyKZAPSYADMGFNSI-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.27
Rot. Bonds3

About 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone

1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone (PubChem CID 121191984) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
PubChem CID121191984
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C16H19N3O3S/c20-16(13-19-9-4-8-17-19)18-10-7-15(23(21,22)12-11-18)14-5-2-1-3-6-14/h1-6,8-9,15H,7,10-13H2
InChIKeyKZAPSYADMGFNSI-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
The IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone (CID 121191984) is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
The InChIKey is KZAPSYADMGFNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-16(13-19-9-4-8-17-19)18-10-7-15(23(21,22)12-11-18)14-5-2-1-3-6-14/h1-6,8-9,15H,7,10-13H2.
What are the key properties of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
1-(1,1-dioxo-7-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-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone is sourced from PubChem (CID 121191984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).