1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

C17H27N3OS — CID 78808495

IUPAC1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2cccs2)CC1)N1CCCCCC1
InChIInChI=1S/C17H27N3OS/c21-17(20-7-3-1-2-4-8-20)15-19-11-9-18(10-12-19)14-16-6-5-13-22-16/h5-6,13H,1-4,7-12,14-15H2
InChIKeyVNDDXSXQTUTPLS-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.27
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 78808495) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID78808495
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2cccs2)CC1)N1CCCCCC1
InChIInChI=1S/C17H27N3OS/c21-17(20-7-3-1-2-4-8-20)15-19-11-9-18(10-12-19)14-16-6-5-13-22-16/h5-6,13H,1-4,7-12,14-15H2
InChIKeyVNDDXSXQTUTPLS-UHFFFAOYSA-N
XLogP2.27
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-oxo-2-piperidin-1-ylethyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86912732
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
1-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 78801508
(2S)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 30740454
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
2-(2-chlorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709213
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
2-(2-aminoethoxy)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 79473499

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (CID 78808495) is 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is O=C(CN1CCN(Cc2cccs2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is VNDDXSXQTUTPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c21-17(20-7-3-1-2-4-8-20)15-19-11-9-18(10-12-19)14-16-6-5-13-22-16/h5-6,13H,1-4,7-12,14-15H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 321.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 78808495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).