1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone

C19H22N2O3S — CID 134021902

IUPAC1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)N2CCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C19H22N2O3S/c1-15-3-2-4-16(11-15)13-25-14-18(22)20-6-8-21(9-7-20)19(23)17-5-10-24-12-17/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyHLOFXNKORWZJOZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.81
Rot. Bonds5

About 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone

1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone (PubChem CID 134021902) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
PubChem CID134021902
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)N2CCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C19H22N2O3S/c1-15-3-2-4-16(11-15)13-25-14-18(22)20-6-8-21(9-7-20)19(23)17-5-10-24-12-17/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyHLOFXNKORWZJOZ-UHFFFAOYSA-N
XLogP2.81
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
CID 134021917
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 32520597
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35705960
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 31095104
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 25472870
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324
furan-3-yl-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 26402063

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone (CID 134021902) is 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone is Cc1cccc(CSCC(=O)N2CCN(C(=O)c3ccoc3)CC2)c1.
What is the InChIKey of 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is HLOFXNKORWZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15-3-2-4-16(11-15)13-25-14-18(22)20-6-8-21(9-7-20)19(23)17-5-10-24-12-17/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 358.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 134021902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).