3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

C28H33ClN2O2S — CID 146309025

IUPAC3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1OC(CCCl)c1cccs1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H33ClN2O2S/c29-16-14-26(27-11-6-22-34-27)33-25-10-5-4-9-24(25)12-13-28(32)31-20-18-30(19-21-31)17-15-23-7-2-1-3-8-23/h1-11,22,26H,12-21H2
InChIKeyLVQBMIDTCJBXET-UHFFFAOYSA-N
MW497.10 g/mol
LogP5.82
Rot. Bonds11

About 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 146309025) has the molecular formula C28H33ClN2O2S and a molecular weight of 497.10 g/mol. Its IUPAC name is 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID146309025
Molecular FormulaC28H33ClN2O2S
Molecular Weight497.10 g/mol
Exact Mass496.20
IUPAC Name3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1OC(CCCl)c1cccs1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H33ClN2O2S/c29-16-14-26(27-11-6-22-34-27)33-25-10-5-4-9-24(25)12-13-28(32)31-20-18-30(19-21-31)17-15-23-7-2-1-3-8-23/h1-11,22,26H,12-21H2
InChIKeyLVQBMIDTCJBXET-UHFFFAOYSA-N
XLogP5.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.10
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 71782994
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
3-(2-methoxyphenyl)-1-[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]propan-1-one
CID 110398643
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 113074569
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
3-(3-methoxyphenyl)-1-[4-[2-(2-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 110412228
2-(cyclopropylmethylamino)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838013
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (CID 146309025) is 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccccc1OC(CCCl)c1cccs1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is LVQBMIDTCJBXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O2S/c29-16-14-26(27-11-6-22-34-27)33-25-10-5-4-9-24(25)12-13-28(32)31-20-18-30(19-21-31)17-15-23-7-2-1-3-8-23/h1-11,22,26H,12-21H2.
What are the key properties of 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 497.10 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146309025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).