[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone

C26H30N2O3S — CID 20899310

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone
SMILESCc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIInChI=1S/C26H30N2O3S/c1-19-7-9-22(10-8-19)17-32(30)18-23-11-12-25(31-23)26(29)28-15-13-27(14-16-28)24-6-4-5-20(2)21(24)3/h4-12H,13-18H2,1-3H3
InChIKeyNBLPGEJASRRZEC-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.62
Rot. Bonds6

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone (PubChem CID 20899310) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone
PubChem CID20899310
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone
SMILESCc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIInChI=1S/C26H30N2O3S/c1-19-7-9-22(10-8-19)17-32(30)18-23-11-12-25(31-23)26(29)28-15-13-27(14-16-28)24-6-4-5-20(2)21(24)3/h4-12H,13-18H2,1-3H3
InChIKeyNBLPGEJASRRZEC-UHFFFAOYSA-N
XLogP4.62
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone with MolForge

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Related Compounds

[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 46274516
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 3593666
[5-(4-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 30275578
[5-(2-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 40676181
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 42160311
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994487
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 9271230
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 2932834
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 109019781

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone (CID 20899310) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone is Cc1ccc(CS(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone?
The InChIKey is NBLPGEJASRRZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-19-7-9-22(10-8-19)17-32(30)18-23-11-12-25(31-23)26(29)28-15-13-27(14-16-28)24-6-4-5-20(2)21(24)3/h4-12H,13-18H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone has a molecular weight of 450.60 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 20899310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).