1-(1-benzothiophen-5-yl)-1,4-diazepane

C13H16N2S — CID 65451922

IUPAC1-(1-benzothiophen-5-yl)-1,4-diazepane
SMILESc1cc2cc(N3CCCNCC3)ccc2s1
InChIInChI=1S/C13H16N2S/c1-5-14-6-8-15(7-1)12-2-3-13-11(10-12)4-9-16-13/h2-4,9-10,14H,1,5-8H2
InChIKeyNONFLXRITZGFSW-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.70
Rot. Bonds1

About 1-(1-benzothiophen-5-yl)-1,4-diazepane

1-(1-benzothiophen-5-yl)-1,4-diazepane (PubChem CID 65451922) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-1,4-diazepane
PubChem CID65451922
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name1-(1-benzothiophen-5-yl)-1,4-diazepane
SMILESc1cc2cc(N3CCCNCC3)ccc2s1
InChIInChI=1S/C13H16N2S/c1-5-14-6-8-15(7-1)12-2-3-13-11(10-12)4-9-16-13/h2-4,9-10,14H,1,5-8H2
InChIKeyNONFLXRITZGFSW-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(1,4-diazepan-1-yl)aniline
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1-(2-propan-2-yl-1-benzothiophen-5-yl)piperazine
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ethane;1-(4-fluorophenyl)-1,4-diazepane
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3-(1-benzothiophen-5-yl)-6-tert-butyl-3-azabicyclo[3.1.0]hexane
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4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
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1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
CID 16755362
6-piperazin-1-yl-1,2-benzothiazole
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CID 82231560

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-1,4-diazepane?
The IUPAC name of 1-(1-benzothiophen-5-yl)-1,4-diazepane (CID 65451922) is 1-(1-benzothiophen-5-yl)-1,4-diazepane.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-1,4-diazepane?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-1,4-diazepane is c1cc2cc(N3CCCNCC3)ccc2s1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-1,4-diazepane?
The InChIKey is NONFLXRITZGFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-5-14-6-8-15(7-1)12-2-3-13-11(10-12)4-9-16-13/h2-4,9-10,14H,1,5-8H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-1,4-diazepane?
1-(1-benzothiophen-5-yl)-1,4-diazepane has a molecular weight of 232.35 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-1,4-diazepane is sourced from PubChem (CID 65451922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).