2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C18H20N2O3S — CID 742500

IUPAC2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H20N2O3S/c1-14-4-2-5-15(12-14)23-13-17(21)19-7-9-20(10-8-19)18(22)16-6-3-11-24-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyISRDVLBWUZCMAP-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.42
Rot. Bonds4

About 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 742500) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID742500
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C18H20N2O3S/c1-14-4-2-5-15(12-14)23-13-17(21)19-7-9-20(10-8-19)18(22)16-6-3-11-24-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyISRDVLBWUZCMAP-UHFFFAOYSA-N
XLogP2.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 3371205
(3,5-Dimethoxy-phenyl)-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-methanone
CID 1074729
4-(4-Methoxy-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 3649035
N-(2-aminoethyl)-N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 11675630
(6-(3-(piperidin-1-yl)propoxy)-3,4-dihydroisoquinolin-2(1H)-yl)(thiophen-2-yl)methanone
CID 44412634
(7-(3-(piperidin-1-yl)propoxy)-3,4-dihydroisoquinolin-2(1H)-yl)(thiophen-2-yl)methanone
CID 44412635
RU-Ski 43
CID 46006640
N-benzyl-5-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934183
N-ethyl-2-(4-methylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 67510513
N-cyclopropyl-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67510848
N-ethyl-2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67510929
N-ethyl-2-(4-methylphenoxy)-N-(thiophen-3-ylmethyl)acetamide
CID 67510971

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 742500) is 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is ISRDVLBWUZCMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-14-4-2-5-15(12-14)23-13-17(21)19-7-9-20(10-8-19)18(22)16-6-3-11-24-16/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 344.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 742500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).