1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one

C27H29ClN2O3S — CID 11071091

IUPAC1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-32-23-9-11-26(12-10-23)34-18-13-27(31)30-16-14-29(15-17-30)20-21-3-2-4-25(19-21)33-24-7-5-22(28)6-8-24/h2-12,19H,13-18,20H2,1H3
InChIKeyYPOCUGJOZSQYQF-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.97
Rot. Bonds9

About 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one

1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one (PubChem CID 11071091) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
PubChem CID11071091
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC Name1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-32-23-9-11-26(12-10-23)34-18-13-27(31)30-16-14-29(15-17-30)20-21-3-2-4-25(19-21)33-24-7-5-22(28)6-8-24/h2-12,19H,13-18,20H2,1H3
InChIKeyYPOCUGJOZSQYQF-UHFFFAOYSA-N
XLogP5.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one with MolForge

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Related Compounds

1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 39586227
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 39983244
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 72922477
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one (CID 11071091) is 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one is COc1ccc(SCCC(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1.
What is the InChIKey of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
The InChIKey is YPOCUGJOZSQYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-32-23-9-11-26(12-10-23)34-18-13-27(31)30-16-14-29(15-17-30)20-21-3-2-4-25(19-21)33-24-7-5-22(28)6-8-24/h2-12,19H,13-18,20H2,1H3.
What are the key properties of 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one?
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one has a molecular weight of 497.06 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 11071091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).