1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one

C15H18N2OS — CID 63736749

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2csc3ccccc23)C1=O
InChIInChI=1S/C15H18N2OS/c1-11-15(18)17(8-4-7-16-11)9-12-10-19-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,16H,4,7-9H2,1H3
InChIKeyHYXFHEQFPHWBMB-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.61
Rot. Bonds2

About 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one

1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one (PubChem CID 63736749) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one
PubChem CID63736749
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2csc3ccccc23)C1=O
InChIInChI=1S/C15H18N2OS/c1-11-15(18)17(8-4-7-16-11)9-12-10-19-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,16H,4,7-9H2,1H3
InChIKeyHYXFHEQFPHWBMB-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one (CID 63736749) is 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one is CC1NCCCN(Cc2csc3ccccc23)C1=O.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one?
The InChIKey is HYXFHEQFPHWBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11-15(18)17(8-4-7-16-11)9-12-10-19-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,16H,4,7-9H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one?
1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one has a molecular weight of 274.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 63736749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).