1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone

C13H24N2O3S2 — CID 107454712

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
SMILESCC1(C)CCN(C(=O)CC2CS(=O)(=O)CCN2)CCS1
InChIInChI=1S/C13H24N2O3S2/c1-13(2)3-5-15(6-7-19-13)12(16)9-11-10-20(17,18)8-4-14-11/h11,14H,3-10H2,1-2H3
InChIKeyJWJXCPWQCOJXEO-UHFFFAOYSA-N
MW320.48 g/mol
LogP0.51
Rot. Bonds2

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone (PubChem CID 107454712) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
PubChem CID107454712
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
SMILESCC1(C)CCN(C(=O)CC2CS(=O)(=O)CCN2)CCS1
InChIInChI=1S/C13H24N2O3S2/c1-13(2)3-5-15(6-7-19-13)12(16)9-11-10-20(17,18)8-4-14-11/h11,14H,3-10H2,1-2H3
InChIKeyJWJXCPWQCOJXEO-UHFFFAOYSA-N
XLogP0.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone with MolForge

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
CID 80520589
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-piperazin-1-ylethanone
CID 80519969
1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 80520774
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]piperazin-2-one
CID 80519900
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 80519951
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one
CID 80520802
1-(1,3-dihydroisoindol-2-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 80520763
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107216959
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102932565

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone (CID 107454712) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone is CC1(C)CCN(C(=O)CC2CS(=O)(=O)CCN2)CCS1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
The InChIKey is JWJXCPWQCOJXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c1-13(2)3-5-15(6-7-19-13)12(16)9-11-10-20(17,18)8-4-14-11/h11,14H,3-10H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone has a molecular weight of 320.48 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone is sourced from PubChem (CID 107454712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).