[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone

C26H30N2O4S — CID 21045639

IUPAC[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3ccc(CSc4c(C)cccc4C)o3)CC2)c1
InChIInChI=1S/C26H30N2O4S/c1-18-6-5-7-19(2)25(18)33-17-21-8-9-24(32-21)26(29)28-12-10-27(11-13-28)20-14-22(30-3)16-23(15-20)31-4/h5-9,14-16H,10-13,17H2,1-4H3
InChIKeyWWIRANQTNLJPJT-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.17
Rot. Bonds7

About [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone

[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone (PubChem CID 21045639) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone
PubChem CID21045639
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3ccc(CSc4c(C)cccc4C)o3)CC2)c1
InChIInChI=1S/C26H30N2O4S/c1-18-6-5-7-19(2)25(18)33-17-21-8-9-24(32-21)26(29)28-12-10-27(11-13-28)20-14-22(30-3)16-23(15-20)31-4/h5-9,14-16H,10-13,17H2,1-4H3
InChIKeyWWIRANQTNLJPJT-UHFFFAOYSA-N
XLogP5.17
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone with MolForge

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Related Compounds

[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 22554569
[4-(4-methoxyphenyl)piperazin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 48981638
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3689818
[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325593
[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35334274
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 35333195
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334172
4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4018200
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5162479
5-[(2,6-dimethylphenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046099
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone (CID 21045639) is [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone is COc1cc(OC)cc(N2CCN(C(=O)c3ccc(CSc4c(C)cccc4C)o3)CC2)c1.
What is the InChIKey of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone?
The InChIKey is WWIRANQTNLJPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-18-6-5-7-19(2)25(18)33-17-21-8-9-24(32-21)26(29)28-12-10-27(11-13-28)20-14-22(30-3)16-23(15-20)31-4/h5-9,14-16H,10-13,17H2,1-4H3.
What are the key properties of [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone?
[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 466.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 21045639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).