2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone

C11H16N2OS2 — CID 115287048

IUPAC2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone
SMILESNC(C(=O)N1CCCSCC1)c1cccs1
InChIInChI=1S/C11H16N2OS2/c12-10(9-3-1-7-16-9)11(14)13-4-2-6-15-8-5-13/h1,3,7,10H,2,4-6,8,12H2
InChIKeyBFWNAICVEGORDM-UHFFFAOYSA-N
MW256.40 g/mol
LogP1.71
Rot. Bonds2

About 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone

2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone (PubChem CID 115287048) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone
PubChem CID115287048
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone
SMILESNC(C(=O)N1CCCSCC1)c1cccs1
InChIInChI=1S/C11H16N2OS2/c12-10(9-3-1-7-16-9)11(14)13-4-2-6-15-8-5-13/h1,3,7,10H,2,4-6,8,12H2
InChIKeyBFWNAICVEGORDM-UHFFFAOYSA-N
XLogP1.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 113279080
2-amino-1-(4-tert-butylazepan-1-yl)-2-thiophen-2-ylethanone
CID 115287351
2-amino-1-(4-methylsulfonylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 115286554
ethyl 4-(2-amino-2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 115286815
1-(2-amino-2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid
CID 115286846
2-amino-1-(4-propylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 115285943
1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one
CID 115286671
9-(2-amino-2-thiophen-2-ylacetyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 115287620
1-(2-amino-2-thiophen-2-ylacetyl)-N-methylpiperidine-4-carboxamide
CID 115286098
1-(2-amino-2-thiophen-2-ylacetyl)-3-[(sulfamoylamino)methyl]piperidine
CID 115286723
2-amino-1-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 113279250
2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 115287462

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone (CID 115287048) is 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone is NC(C(=O)N1CCCSCC1)c1cccs1.
What is the InChIKey of 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone?
The InChIKey is BFWNAICVEGORDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c12-10(9-3-1-7-16-9)11(14)13-4-2-6-15-8-5-13/h1,3,7,10H,2,4-6,8,12H2.
What are the key properties of 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone?
2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone has a molecular weight of 256.40 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 115287048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).