1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone

C14H23N3OS — CID 79476598

IUPAC1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
SMILESCN(CCc1cccs1)CC(=O)N1CCCNCC1
InChIInChI=1S/C14H23N3OS/c1-16(9-5-13-4-2-11-19-13)12-14(18)17-8-3-6-15-7-10-17/h2,4,11,15H,3,5-10,12H2,1H3
InChIKeyVRMXAOGCCRRXFB-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.04
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone

1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone (PubChem CID 79476598) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
PubChem CID79476598
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
SMILESCN(CCc1cccs1)CC(=O)N1CCCNCC1
InChIInChI=1S/C14H23N3OS/c1-16(9-5-13-4-2-11-19-13)12-14(18)17-8-3-6-15-7-10-17/h2,4,11,15H,3,5-10,12H2,1H3
InChIKeyVRMXAOGCCRRXFB-UHFFFAOYSA-N
XLogP1.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone with MolForge

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Related Compounds

2-[methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]-1-piperazin-1-ylethanone
CID 119914930
1-(1,4-diazepan-1-yl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
CID 55226180
2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62833124
1-piperazin-1-yl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-1-one;hydrochloride
CID 120980871
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
2-[methyl(2-phenylsulfanylethyl)amino]-1-piperazin-1-ylethanone
CID 61031966
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
2-[methyl-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]amino]-1-morpholin-4-ylethanone
CID 75438432
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone (CID 79476598) is 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone is CN(CCc1cccs1)CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone?
The InChIKey is VRMXAOGCCRRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-16(9-5-13-4-2-11-19-13)12-14(18)17-8-3-6-15-7-10-17/h2,4,11,15H,3,5-10,12H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone?
1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone has a molecular weight of 281.42 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone is sourced from PubChem (CID 79476598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).