2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride

C13H19ClN2O3S — CID 119322888

IUPAC2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C13H18N2O3S.ClH/c14-12(11-5-2-1-3-6-11)13(16)15-7-4-9-19(17,18)10-8-15;/h1-3,5-6,12H,4,7-10,14H2;1H
InChIKeyLKHFHYJMSXRLCA-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.76
Rot. Bonds2

About 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride

2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride (PubChem CID 119322888) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride
PubChem CID119322888
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride
SMILESCl.NC(C(=O)N1CCCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C13H18N2O3S.ClH/c14-12(11-5-2-1-3-6-11)13(16)15-7-4-9-19(17,18)10-8-15;/h1-3,5-6,12H,4,7-10,14H2;1H
InChIKeyLKHFHYJMSXRLCA-UHFFFAOYSA-N
XLogP0.76
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668250
3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
CID 86777183
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-2-phenylethanone;hydrochloride
CID 119315120
(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
CID 94888789
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
2-amino-2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119843387
2-[4-(2-amino-2-phenylacetyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 119898929
2-amino-2-phenyl-1-(4-propan-2-yl-1,4-diazepan-1-yl)ethanone
CID 75518092
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 113279080

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride?
The IUPAC name of 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride (CID 119322888) is 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride is Cl.NC(C(=O)N1CCCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride?
The InChIKey is LKHFHYJMSXRLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c14-12(11-5-2-1-3-6-11)13(16)15-7-4-9-19(17,18)10-8-15;/h1-3,5-6,12H,4,7-10,14H2;1H.
What are the key properties of 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride?
2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119322888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).