1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone

C16H24N2O3S — CID 133119698

IUPAC1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCN([C@@H]3COC[C@H]3O)CC2)cs1
InChIInChI=1S/C16H24N2O3S/c1-12(19)16-7-13(11-22-16)8-17-3-2-4-18(6-5-17)14-9-21-10-15(14)20/h7,11,14-15,20H,2-6,8-10H2,1H3/t14-,15-/m1/s1
InChIKeySLYJXLFNFZEHGK-HUUCEWRRSA-N
MW324.45 g/mol
LogP1.22
Rot. Bonds4

About 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 133119698) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID133119698
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCN([C@@H]3COC[C@H]3O)CC2)cs1
InChIInChI=1S/C16H24N2O3S/c1-12(19)16-7-13(11-22-16)8-17-3-2-4-18(6-5-17)14-9-21-10-15(14)20/h7,11,14-15,20H,2-6,8-10H2,1H3/t14-,15-/m1/s1
InChIKeySLYJXLFNFZEHGK-HUUCEWRRSA-N
XLogP1.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 77082456
1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 97128212
1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133133988
(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 74238377
(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 74251336
1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92659526
1-[4-[[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 91837531
(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133131382
1-[4-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231419
1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 70722838
1-[4-[[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 99932555

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone (CID 133119698) is 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCCN([C@@H]3COC[C@H]3O)CC2)cs1.
What is the InChIKey of 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is SLYJXLFNFZEHGK-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(19)16-7-13(11-22-16)8-17-3-2-4-18(6-5-17)14-9-21-10-15(14)20/h7,11,14-15,20H,2-6,8-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 324.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 133119698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).