1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone

C16H25N3OS — CID 83979370

IUPAC1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone
SMILESO=C(C(c1cccs1)N1CCNCC1)N1CCCCCC1
InChIInChI=1S/C16H25N3OS/c20-16(19-9-3-1-2-4-10-19)15(14-6-5-13-21-14)18-11-7-17-8-12-18/h5-6,13,15,17H,1-4,7-12H2
InChIKeyLRGARQOAKPAUEL-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.10
Rot. Bonds3

About 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone

1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone (PubChem CID 83979370) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone
PubChem CID83979370
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone
SMILESO=C(C(c1cccs1)N1CCNCC1)N1CCCCCC1
InChIInChI=1S/C16H25N3OS/c20-16(19-9-3-1-2-4-10-19)15(14-6-5-13-21-14)18-11-7-17-8-12-18/h5-6,13,15,17H,1-4,7-12H2
InChIKeyLRGARQOAKPAUEL-UHFFFAOYSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperazin-1-yl-1-pyrrolidin-1-yl-2-thiophen-2-ylethanone
CID 83979355
2-(2-methylpiperazin-1-yl)-1-pyrrolidin-1-yl-2-thiophen-2-ylethanone
CID 83979354
methyl 2-piperazin-1-yl-2-thiophen-2-ylacetate
CID 61347523
2-(3-methylpiperazin-1-yl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylethanone
CID 83979359
2-(3-methylpiperazin-1-yl)-1-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 83979348
2-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-1-piperidin-1-ylethanone
CID 112539474
2-(2-ethoxyphenyl)-2-piperazin-1-yl-1-pyrrolidin-1-ylethanone
CID 83979107
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-(4-hydroxy-3-methoxyphenyl)-2-piperazin-1-yl-1-piperidin-1-ylethanone
CID 83979179
1-pyrrolidin-1-yl-2-(1-thiophen-2-ylethylamino)propan-1-one
CID 43397992
ethyl (2S)-2-piperidin-1-yl-2-thiophen-2-ylacetate
CID 97355402
1-(4-methylpiperazin-1-yl)-2-piperazin-1-yl-2-pyridin-4-ylethanone
CID 83980013

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone (CID 83979370) is 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone is O=C(C(c1cccs1)N1CCNCC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone?
The InChIKey is LRGARQOAKPAUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c20-16(19-9-3-1-2-4-10-19)15(14-6-5-13-21-14)18-11-7-17-8-12-18/h5-6,13,15,17H,1-4,7-12H2.
What are the key properties of 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone?
1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone has a molecular weight of 307.46 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone is sourced from PubChem (CID 83979370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).