2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone

C23H28N2O3S — CID 48868003

IUPAC2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3ccc(SC(C)C)cc3)CC2)c1
InChIInChI=1S/C23H28N2O3S/c1-17(2)29-21-9-7-19(8-10-21)23(27)25-13-11-24(12-14-25)22(26)16-18-5-4-6-20(15-18)28-3/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyWPXUCACDNNOXEB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.72
Rot. Bonds6

About 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 48868003) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone
PubChem CID48868003
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3ccc(SC(C)C)cc3)CC2)c1
InChIInChI=1S/C23H28N2O3S/c1-17(2)29-21-9-7-19(8-10-21)23(27)25-13-11-24(12-14-25)22(26)16-18-5-4-6-20(15-18)28-3/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyWPXUCACDNNOXEB-UHFFFAOYSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628
1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 60591755
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110804369
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone (CID 48868003) is 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(C(=O)c3ccc(SC(C)C)cc3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is WPXUCACDNNOXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17(2)29-21-9-7-19(8-10-21)23(27)25-13-11-24(12-14-25)22(26)16-18-5-4-6-20(15-18)28-3/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 412.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 48868003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).