1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone

C14H21NO3S — CID 56883691

IUPAC1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC(O)(CO)CC2)cs1
InChIInChI=1S/C14H21NO3S/c1-11(17)13-7-12(9-19-13)8-15-5-2-3-14(18,10-16)4-6-15/h7,9,16,18H,2-6,8,10H2,1H3
InChIKeyZDLYRAPZHHVSAK-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.66
Rot. Bonds4

About 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 56883691) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID56883691
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC(O)(CO)CC2)cs1
InChIInChI=1S/C14H21NO3S/c1-11(17)13-7-12(9-19-13)8-15-5-2-3-14(18,10-16)4-6-15/h7,9,16,18H,2-6,8,10H2,1H3
InChIKeyZDLYRAPZHHVSAK-UHFFFAOYSA-N
XLogP1.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

1-(4-{[3-(2-Hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-2-thienyl)ethanone
CID 16191359
1-(4-{[3-(2-Hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}-2-thienyl)ethanone
CID 16189985
(4S)-4-(hydroxymethyl)-1-[(3-methylthiophen-2-yl)methyl]azepan-4-ol
CID 97869714
4-(Hydroxymethyl)-1-[(5-isopropyl-3-thienyl)carbonyl]piperidin-4-ol
CID 56740005
1-(4-{[3-(2-Hydroxyethyl)-4-methyl-1-piperazinyl]methyl}-2-thienyl)ethanone
CID 45932351
1-(4-{[Benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-2-thienyl)ethanone
CID 46998144
1-[4-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]thiophen-2-yl]ethanone
CID 52399209
1-[4-[[benzyl-[(2R)-3-hydroxy-2-methylpropyl]amino]methyl]thiophen-2-yl]ethanone
CID 52399211
1-(4-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone
CID 70740818
1-[4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}methyl)-2-thienyl]ethanone
CID 70757414
1-(4-{[6-(Hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-thienyl)ethanone
CID 70766027
1-(4-{[3-(Hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone
CID 70771091

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone (CID 56883691) is 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCCC(O)(CO)CC2)cs1.
What is the InChIKey of 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is ZDLYRAPZHHVSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(17)13-7-12(9-19-13)8-15-5-2-3-14(18,10-16)4-6-15/h7,9,16,18H,2-6,8,10H2,1H3.
What are the key properties of 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 283.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 56883691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).