3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one

C10H20N2O3S — CID 103810943

IUPAC3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-10(2,11)8-9(13)12-4-3-6-16(14,15)7-5-12/h3-8,11H2,1-2H3
InChIKeyQACBDOPNFGIJNS-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.24
Rot. Bonds2

About 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one

3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one (PubChem CID 103810943) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one
PubChem CID103810943
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-10(2,11)8-9(13)12-4-3-6-16(14,15)7-5-12/h3-8,11H2,1-2H3
InChIKeyQACBDOPNFGIJNS-UHFFFAOYSA-N
XLogP-0.24
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 114083427
3-amino-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
CID 64677870
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone
CID 103810948
3-amino-3-methyl-1-morpholin-4-ylbutan-1-one
CID 64685110
3-amino-1-(4-ethylpiperazin-1-yl)-3-methylbutan-1-one
CID 64685940
(1-aminocyclopentyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103796726
2-(tert-butylamino)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 78928308
3-amino-1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 64678846
methyl 4-(3-amino-3-methylbutanoyl)piperazine-1-carboxylate
CID 64677969
2-[1-(aminomethyl)cyclohexyl]-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 104844472
1-(3-amino-3-methylbutanoyl)piperidine-4-carboxamide
CID 64683539
2-(2-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66221215

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one (CID 103810943) is 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one is CC(C)(N)CC(=O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one?
The InChIKey is QACBDOPNFGIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-10(2,11)8-9(13)12-4-3-6-16(14,15)7-5-12/h3-8,11H2,1-2H3.
What are the key properties of 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one?
3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one has a molecular weight of 248.35 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one is sourced from PubChem (CID 103810943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).