2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C12H23N3O3S — CID 102883320

IUPAC2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCC1CS(=O)(=O)CCN1C(=O)CN1CCCNCC1
InChIInChI=1S/C12H23N3O3S/c1-11-10-19(17,18)8-7-15(11)12(16)9-14-5-2-3-13-4-6-14/h11,13H,2-10H2,1H3
InChIKeyNTZBXYKGPRYIJF-UHFFFAOYSA-N
MW289.40 g/mol
LogP-1.07
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 102883320) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID102883320
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCC1CS(=O)(=O)CCN1C(=O)CN1CCCNCC1
InChIInChI=1S/C12H23N3O3S/c1-11-10-19(17,18)8-7-15(11)12(16)9-14-5-2-3-13-4-6-14/h11,13H,2-10H2,1H3
InChIKeyNTZBXYKGPRYIJF-UHFFFAOYSA-N
XLogP-1.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone with MolForge

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Related Compounds

1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119791797
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883010
2-(1,4-diazepan-1-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107217718
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228
2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
CID 81464952
(3-ethylpiperidin-3-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883218
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-piperazin-1-ylethanone
CID 29008935
4-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 103797329
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102882210
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 102883320) is 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is CC1CS(=O)(=O)CCN1C(=O)CN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is NTZBXYKGPRYIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-11-10-19(17,18)8-7-15(11)12(16)9-14-5-2-3-13-4-6-14/h11,13H,2-10H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 289.40 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 102883320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).