2-amino-1-(1,4-thiazepan-4-yl)ethanone

C7H14N2OS — CID 61419104

IUPAC2-amino-1-(1,4-thiazepan-4-yl)ethanone
SMILESNCC(=O)N1CCCSCC1
InChIInChI=1S/C7H14N2OS/c8-6-7(10)9-2-1-4-11-5-3-9/h1-6,8H2
InChIKeyHESWAQMVBBRACZ-UHFFFAOYSA-N
MW174.27 g/mol
LogP-0.09
Rot. Bonds1

About 2-amino-1-(1,4-thiazepan-4-yl)ethanone

2-amino-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 61419104) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 2-amino-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID61419104
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name2-amino-1-(1,4-thiazepan-4-yl)ethanone
SMILESNCC(=O)N1CCCSCC1
InChIInChI=1S/C7H14N2OS/c8-6-7(10)9-2-1-4-11-5-3-9/h1-6,8H2
InChIKeyHESWAQMVBBRACZ-UHFFFAOYSA-N
XLogP-0.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
CID 61419264
1-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
2-amino-1-piperidin-1-ylethanone;methanol
CID 142937104
2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
CID 60776058
2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 130831949
2-iodo-1-thiomorpholin-4-ylethanone
CID 163792148
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 104684861
N'-(2-oxo-2-pyrrolidin-1-ylethyl)thiomorpholine-4-carboximidamide
CID 111040296
2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one
CID 79804944
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418710
3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid
CID 64896344
3-amino-1-thiomorpholin-4-ylbutan-1-one
CID 60835990

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-amino-1-(1,4-thiazepan-4-yl)ethanone (CID 61419104) is 2-amino-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(1,4-thiazepan-4-yl)ethanone is NCC(=O)N1CCCSCC1.
What is the InChIKey of 2-amino-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is HESWAQMVBBRACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c8-6-7(10)9-2-1-4-11-5-3-9/h1-6,8H2.
What are the key properties of 2-amino-1-(1,4-thiazepan-4-yl)ethanone?
2-amino-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 174.27 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 61419104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).