1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone

C12H17ClN2OS — CID 43228349

IUPAC1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(CC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2OS/c1-14-5-2-6-15(8-7-14)9-10(16)11-3-4-12(13)17-11/h3-4H,2,5-9H2,1H3
InChIKeyCNBRAPDNGBEMQZ-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.22
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone

1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 43228349) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID43228349
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(CC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2OS/c1-14-5-2-6-15(8-7-14)9-10(16)11-3-4-12(13)17-11/h3-4H,2,5-9H2,1H3
InChIKeyCNBRAPDNGBEMQZ-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 43797238
1-(5-chlorothiophen-2-yl)-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 62369289
1-(5-chlorothiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 43228277
1-(5-chlorothiophen-2-yl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62205766
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 62037332
1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456966
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-methylimidazolidin-2-one
CID 62491856
1-(5-chlorothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79175254
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 43228365
1-(5-ethylthiophen-2-yl)-2-pyrrolidin-1-ylethanone
CID 43227597
1-[5-(4-methoxyphenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861149
1-[5-(2-aminophenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861162

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 43228349) is 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(CC(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is CNBRAPDNGBEMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-14-5-2-6-15(8-7-14)9-10(16)11-3-4-12(13)17-11/h3-4H,2,5-9H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 272.80 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 43228349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).