1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride

C14H23ClN2O3S — CID 141282424

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride
SMILESC[C@@]1(CNCC(=O)N2CCS(=O)(=O)CC2)C=CC=CC1.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-14(5-3-2-4-6-14)12-15-11-13(17)16-7-9-20(18,19)10-8-16;/h2-5,15H,6-12H2,1H3;1H/t14-;/m1./s1
InChIKeyCXTHAJNMACAGNW-PFEQFJNWSA-N
MW334.87 g/mol
LogP0.78
Rot. Bonds4

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride (PubChem CID 141282424) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride
PubChem CID141282424
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride
SMILESC[C@@]1(CNCC(=O)N2CCS(=O)(=O)CC2)C=CC=CC1.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-14(5-3-2-4-6-14)12-15-11-13(17)16-7-9-20(18,19)10-8-16;/h2-5,15H,6-12H2,1H3;1H/t14-;/m1./s1
InChIKeyCXTHAJNMACAGNW-PFEQFJNWSA-N
XLogP0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride with MolForge

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Related Compounds

1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone
CID 103810948
3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid
CID 152762571
2-(tert-butylamino)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 78928308
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
CID 62230712
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 107163702
1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone
CID 78915392
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 61202728
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 103966507
2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 114083427
2-[(2-oxo-2-piperidin-1-ylethyl)amino]-N-propan-2-ylacetamide
CID 43402015
3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one
CID 103810943
2-(2-ethylbutylamino)-1-piperidin-1-ylethanone
CID 115756524

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride (CID 141282424) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride is C[C@@]1(CNCC(=O)N2CCS(=O)(=O)CC2)C=CC=CC1.Cl.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride?
The InChIKey is CXTHAJNMACAGNW-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H22N2O3S.ClH/c1-14(5-3-2-4-6-14)12-15-11-13(17)16-7-9-20(18,19)10-8-16;/h2-5,15H,6-12H2,1H3;1H/t14-;/m1./s1.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride has a molecular weight of 334.87 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride is sourced from PubChem (CID 141282424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).