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

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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).