1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

C17H22N2O2S — CID 72907590

IUPAC1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2c(C)sc3ccccc23)CC(O)C1
InChIInChI=1S/C17H22N2O2S/c1-12-16(15-5-3-4-6-17(15)22-12)11-18-7-8-19(13(2)20)10-14(21)9-18/h3-6,14,21H,7-11H2,1-2H3
InChIKeyDASBJADGIMKCAL-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.23
Rot. Bonds2

About 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 72907590) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID72907590
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2c(C)sc3ccccc23)CC(O)C1
InChIInChI=1S/C17H22N2O2S/c1-12-16(15-5-3-4-6-17(15)22-12)11-18-7-8-19(13(2)20)10-14(21)9-18/h3-6,14,21H,7-11H2,1-2H3
InChIKeyDASBJADGIMKCAL-UHFFFAOYSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45269086
1-Acetyl-4-(dibenzo[b,d]thien-4-ylmethyl)-1,4-diazepan-6-ol
CID 72887230
2-[1-Benzothiophen-3-ylmethyl(2-hydroxyethyl)amino]ethanol
CID 825753
2-[1-Benzothiophen-3-ylmethyl(ethyl)amino]ethanol
CID 202060
(2S)-N,N-dimethyl-4-[(2-methyl-1-benzothiophen-3-yl)methyl]morpholine-2-carboxamide
CID 164630619
1-[4-[(5-Fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 135128465
1-[(6S)-6-hydroxy-4-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 129614440
(4-Fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 53605391
4-fluoro-N-(2-hydroxypropyl)-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 55060619
(5-Fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779927
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95327546
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95327547

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 72907590) is 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2c(C)sc3ccccc23)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DASBJADGIMKCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-16(15-5-3-4-6-17(15)22-12)11-18-7-8-19(13(2)20)10-14(21)9-18/h3-6,14,21H,7-11H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 318.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 72907590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).