[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone

C18H22N2O3S — CID 94536612

IUPAC[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
SMILESC[S@](=O)Cc1cccc(C(=O)N2CCN(Cc3ccco3)CC2)c1
InChIInChI=1S/C18H22N2O3S/c1-24(22)14-15-4-2-5-16(12-15)18(21)20-9-7-19(8-10-20)13-17-6-3-11-23-17/h2-6,11-12H,7-10,13-14H2,1H3/t24-/m0/s1
InChIKeyRXESHLIEKHPPBA-DEOSSOPVSA-N
MW346.45 g/mol
LogP2.12
Rot. Bonds5

About [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone

[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone (PubChem CID 94536612) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
PubChem CID94536612
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
SMILESC[S@](=O)Cc1cccc(C(=O)N2CCN(Cc3ccco3)CC2)c1
InChIInChI=1S/C18H22N2O3S/c1-24(22)14-15-4-2-5-16(12-15)18(21)20-9-7-19(8-10-20)13-17-6-3-11-23-17/h2-6,11-12H,7-10,13-14H2,1H3/t24-/m0/s1
InChIKeyRXESHLIEKHPPBA-DEOSSOPVSA-N
XLogP2.12
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone with MolForge

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Related Compounds

[3-[(3-bromophenoxy)methyl]phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572425
(5-bromofuran-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154835228
(4-cyclopentylpiperazin-1-yl)-[3-(methylsulfinylmethyl)phenyl]methanone
CID 134020797
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 103763565
(3-fluoro-4-hydroxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154863760
(3-bromo-5-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46471336
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
(4-butylphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17249343
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 42160311
[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 18145982
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone (CID 94536612) is [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone.
What is the SMILES notation for [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The canonical SMILES for [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone is C[S@](=O)Cc1cccc(C(=O)N2CCN(Cc3ccco3)CC2)c1.
What is the InChIKey of [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The InChIKey is RXESHLIEKHPPBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-24(22)14-15-4-2-5-16(12-15)18(21)20-9-7-19(8-10-20)13-17-6-3-11-23-17/h2-6,11-12H,7-10,13-14H2,1H3/t24-/m0/s1.
What are the key properties of [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone has a molecular weight of 346.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone is sourced from PubChem (CID 94536612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).