1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone

C18H29N3OS — CID 83979472

IUPAC1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(C(=O)N1CCCCCC1)N1CCNC(C)C1
InChIInChI=1S/C18H29N3OS/c1-14-7-12-23-17(14)16(21-11-8-19-15(2)13-21)18(22)20-9-5-3-4-6-10-20/h7,12,15-16,19H,3-6,8-11,13H2,1-2H3
InChIKeyBMBMMVHWQBPRFM-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.79
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone

1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone (PubChem CID 83979472) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
PubChem CID83979472
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(C(=O)N1CCCCCC1)N1CCNC(C)C1
InChIInChI=1S/C18H29N3OS/c1-14-7-12-23-17(14)16(21-11-8-19-15(2)13-21)18(22)20-9-5-3-4-6-10-20/h7,12,15-16,19H,3-6,8-11,13H2,1-2H3
InChIKeyBMBMMVHWQBPRFM-UHFFFAOYSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
CID 83979467
2-(3-methylpiperazin-1-yl)-1-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 83979348
2-(3-methylpiperazin-1-yl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylethanone
CID 83979359
1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylethanone
CID 83980147
1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
CID 55047727
1-(3-methylthiophen-2-yl)-1-piperidin-1-ylpropan-2-one
CID 116860088
1-(azepan-1-yl)-2-piperazin-1-yl-2-thiophen-2-ylethanone
CID 83979370
[(3R)-3-methylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 81427148
2-piperazin-1-yl-1-pyrrolidin-1-yl-2-thiophen-2-ylethanone
CID 83979355
2-(4-ethylphenyl)-2-(3-ethylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 83978505
2-(2-methylpiperazin-1-yl)-1-pyrrolidin-1-yl-2-thiophen-2-ylethanone
CID 83979354
3-amino-3-(3-methylthiophen-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851424

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone (CID 83979472) is 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone is Cc1ccsc1C(C(=O)N1CCCCCC1)N1CCNC(C)C1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone?
The InChIKey is BMBMMVHWQBPRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-14-7-12-23-17(14)16(21-11-8-19-15(2)13-21)18(22)20-9-5-3-4-6-10-20/h7,12,15-16,19H,3-6,8-11,13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone?
1-(azepan-1-yl)-2-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone has a molecular weight of 335.52 g/mol, XLogP of 2.79, 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-(3-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 83979472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).