2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride

C9H19ClN2O2S — CID 120986257

IUPAC2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCCSCC1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-13-7-8(10)9(12)11-3-2-5-14-6-4-11;/h8H,2-7,10H2,1H3;1H
InChIKeySMLKDHSVUJPFNS-UHFFFAOYSA-N
MW254.78 g/mol
LogP0.35
Rot. Bonds3

About 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride

2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride (PubChem CID 120986257) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
PubChem CID120986257
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCCSCC1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-13-7-8(10)9(12)11-3-2-5-14-6-4-11;/h8H,2-7,10H2,1H3;1H
InChIKeySMLKDHSVUJPFNS-UHFFFAOYSA-N
XLogP0.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid
CID 64896344
2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 120990207
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419316
(2S)-2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419045
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
2-amino-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 50988106
2-amino-3-methoxy-1-(3-methylthiomorpholin-4-yl)propan-1-one
CID 81088355
2-amino-1-(4-cyclohexylpiperazin-1-yl)-3-methoxypropan-1-one
CID 120992943
2-(2-methoxyethylamino)-1-(1,4-thiazepan-4-yl)ethanone
CID 79282673
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-3-methoxypropan-1-one
CID 81088783
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 104684861

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride (CID 120986257) is 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride is COCC(N)C(=O)N1CCCSCC1.Cl.
What is the InChIKey of 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride?
The InChIKey is SMLKDHSVUJPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.ClH/c1-13-7-8(10)9(12)11-3-2-5-14-6-4-11;/h8H,2-7,10H2,1H3;1H.
What are the key properties of 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride?
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride has a molecular weight of 254.78 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120986257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).