2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C14H23N3O2S — CID 79473499

IUPAC2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESNCCOCC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H23N3O2S/c15-4-9-19-12-14(18)17-6-2-5-16(7-8-17)11-13-3-1-10-20-13/h1,3,10H,2,4-9,11-12,15H2
InChIKeyLMIRYZWSCBRXAS-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.76
Rot. Bonds6

About 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 79473499) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID79473499
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESNCCOCC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H23N3O2S/c15-4-9-19-12-14(18)17-6-2-5-16(7-8-17)11-13-3-1-10-20-13/h1,3,10H,2,4-9,11-12,15H2
InChIKeyLMIRYZWSCBRXAS-UHFFFAOYSA-N
XLogP0.76
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
4-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 81075541
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46448602

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 79473499) is 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is NCCOCC(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LMIRYZWSCBRXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c15-4-9-19-12-14(18)17-6-2-5-16(7-8-17)11-13-3-1-10-20-13/h1,3,10H,2,4-9,11-12,15H2.
What are the key properties of 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 297.42 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 79473499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).