1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one

C17H21N3O3S — CID 86793748

IUPAC1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCS(=O)(=O)C(C)C1)n1ccnc1-c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-13-12-19(10-11-24(13,22)23)17(21)14(2)20-9-8-18-16(20)15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3
InChIKeyKLKTUFHYPHYGJS-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.76
Rot. Bonds3

About 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one

1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one (PubChem CID 86793748) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one
PubChem CID86793748
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCS(=O)(=O)C(C)C1)n1ccnc1-c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-13-12-19(10-11-24(13,22)23)17(21)14(2)20-9-8-18-16(20)15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3
InChIKeyKLKTUFHYPHYGJS-UHFFFAOYSA-N
XLogP1.76
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one (CID 86793748) is 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one is CC(C(=O)N1CCS(=O)(=O)C(C)C1)n1ccnc1-c1ccccc1.
What is the InChIKey of 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one?
The InChIKey is KLKTUFHYPHYGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-12-19(10-11-24(13,22)23)17(21)14(2)20-9-8-18-16(20)15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one?
1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one has a molecular weight of 347.44 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 86793748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).