1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone

C17H22N4O3S2 — CID 167566836

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H22N4O3S2/c1-13(25-17-19-18-12-20(17)2)15-5-3-4-14(10-15)11-16(22)21-6-8-26(23,24)9-7-21/h3-5,10,12-13H,6-9,11H2,1-2H3/t13-/m0/s1
InChIKeyFJVGQSUQYIDOPZ-ZDUSSCGKSA-N
MW394.52 g/mol
LogP1.47
Rot. Bonds5

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone (PubChem CID 167566836) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
PubChem CID167566836
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H22N4O3S2/c1-13(25-17-19-18-12-20(17)2)15-5-3-4-14(10-15)11-16(22)21-6-8-26(23,24)9-7-21/h3-5,10,12-13H,6-9,11H2,1-2H3/t13-/m0/s1
InChIKeyFJVGQSUQYIDOPZ-ZDUSSCGKSA-N
XLogP1.47
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone (CID 167566836) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone is C[C@H](Sc1nncn1C)c1cccc(CC(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The InChIKey is FJVGQSUQYIDOPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-13(25-17-19-18-12-20(17)2)15-5-3-4-14(10-15)11-16(22)21-6-8-26(23,24)9-7-21/h3-5,10,12-13H,6-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone is sourced from PubChem (CID 167566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).