1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone

C14H20N2O3S — CID 97128212

IUPAC1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCN(C(C)=O)C[C@@H](O)C2)cs1
InChIInChI=1S/C14H20N2O3S/c1-10(17)14-5-12(9-20-14)6-15-3-4-16(11(2)18)8-13(19)7-15/h5,9,13,19H,3-4,6-8H2,1-2H3/t13-/m0/s1
InChIKeyMYYJJMJLEUGLNP-ZDUSSCGKSA-N
MW296.39 g/mol
LogP0.98
Rot. Bonds3

About 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 97128212) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID97128212
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCN(C(C)=O)C[C@@H](O)C2)cs1
InChIInChI=1S/C14H20N2O3S/c1-10(17)14-5-12(9-20-14)6-15-3-4-16(11(2)18)8-13(19)7-15/h5,9,13,19H,3-4,6-8H2,1-2H3/t13-/m0/s1
InChIKeyMYYJJMJLEUGLNP-ZDUSSCGKSA-N
XLogP0.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(6S)-4-acetyl-6-hydroxy-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-[(6R)-6-hydroxy-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97121644
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705
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,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 72868869
1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
CID 96580216
1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 133119698
1-[4-[[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 91837531
1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 72922477
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45232287
1-[4-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231419
1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97118625

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone (CID 97128212) is 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCN(C(C)=O)C[C@@H](O)C2)cs1.
What is the InChIKey of 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is MYYJJMJLEUGLNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(17)14-5-12(9-20-14)6-15-3-4-16(11(2)18)8-13(19)7-15/h5,9,13,19H,3-4,6-8H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 296.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 97128212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).