1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride

C12H21Cl2N3OS — CID 119415665

IUPAC1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCCc1nc(CC(=O)N2CCCNCC2)cs1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-2-11-14-10(9-17-11)8-12(16)15-6-3-4-13-5-7-15;;/h9,13H,2-8H2,1H3;2*1H
InChIKeyJVDJYYYCDFTKNU-UHFFFAOYSA-N
MW326.29 g/mol
LogP1.91
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride

1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride (PubChem CID 119415665) has the molecular formula C12H21Cl2N3OS and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
PubChem CID119415665
Molecular FormulaC12H21Cl2N3OS
Molecular Weight326.29 g/mol
Exact Mass325.08
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCCc1nc(CC(=O)N2CCCNCC2)cs1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-2-11-14-10(9-17-11)8-12(16)15-6-3-4-13-5-7-15;;/h9,13H,2-8H2,1H3;2*1H
InChIKeyJVDJYYYCDFTKNU-UHFFFAOYSA-N
XLogP1.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119417999
N-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;dihydrochloride
CID 119416389
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 82511924
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 86866464
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone
CID 82119937
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
1-(2,3-dimethylpiperazin-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 120572802
1-piperidin-1-yl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386560
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136784
3-[1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]propanoic acid
CID 75472515

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride (CID 119415665) is 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride is CCc1nc(CC(=O)N2CCCNCC2)cs1.Cl.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The InChIKey is JVDJYYYCDFTKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.2ClH/c1-2-11-14-10(9-17-11)8-12(16)15-6-3-4-13-5-7-15;;/h9,13H,2-8H2,1H3;2*1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
1-(1,4-diazepan-1-yl)-2-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride has a molecular weight of 326.29 g/mol, XLogP of 1.91, 3 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-(2-ethyl-1,3-thiazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119415665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).