1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride

C13H21ClN2OS — CID 119417566

IUPAC1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1CCCNCC1)c1cccs1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-13(2,11-5-3-10-17-11)12(16)15-8-4-6-14-7-9-15;/h3,5,10,14H,4,6-9H2,1-2H3;1H
InChIKeyZRSFOLYNWJVMRG-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.27
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride (PubChem CID 119417566) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride
PubChem CID119417566
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1CCCNCC1)c1cccs1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-13(2,11-5-3-10-17-11)12(16)15-8-4-6-14-7-9-15;/h3,5,10,14H,4,6-9H2,1-2H3;1H
InChIKeyZRSFOLYNWJVMRG-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[3-(methylamino)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 119492236
1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 94699665
(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 124682168
2-(1,4-diazepan-1-yl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 80527451
ethyl 1-(2-methyl-2-thiophen-2-ylpropanoyl)piperidine-3-carboxylate
CID 110698415
1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride
CID 119415836
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79796528
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
CID 119414461
2-methyl-N-piperidin-4-yl-2-thiophen-2-ylpropanamide
CID 119389269

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride (CID 119417566) is 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride is CC(C)(C(=O)N1CCCNCC1)c1cccs1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride?
The InChIKey is ZRSFOLYNWJVMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-13(2,11-5-3-10-17-11)12(16)15-8-4-6-14-7-9-15;/h3,5,10,14H,4,6-9H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 119417566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).