[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C22H24N2O4S3 — CID 19488703

IUPAC[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1cccc(C)c1OCc1csc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C22H24N2O4S3/c1-16-5-3-6-17(2)21(16)28-14-18-13-19(30-15-18)22(25)23-8-10-24(11-9-23)31(26,27)20-7-4-12-29-20/h3-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyXZPWQFZIIWEAKW-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.15
Rot. Bonds6

About [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 19488703) has the molecular formula C22H24N2O4S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID19488703
Molecular FormulaC22H24N2O4S3
Molecular Weight476.65 g/mol
Exact Mass476.09
IUPAC Name[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1cccc(C)c1OCc1csc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C22H24N2O4S3/c1-16-5-3-6-17(2)21(16)28-14-18-13-19(30-15-18)22(25)23-8-10-24(11-9-23)31(26,27)20-7-4-12-29-20/h3-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyXZPWQFZIIWEAKW-UHFFFAOYSA-N
XLogP4.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone with MolForge

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Related Compounds

azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19486924
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19488654
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[(2,4,6-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19501310
(4,5-dimethylthiophen-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17024355
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19495395
[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488938
(3-ethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217500
(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
(5-ethylthiophen-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217513
[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503455
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
(3-methylfuran-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17410586

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 19488703) is [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is Cc1cccc(C)c1OCc1csc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is XZPWQFZIIWEAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S3/c1-16-5-3-6-17(2)21(16)28-14-18-13-19(30-15-18)22(25)23-8-10-24(11-9-23)31(26,27)20-7-4-12-29-20/h3-7,12-13,15H,8-11,14H2,1-2H3.
What are the key properties of [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 476.65 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 19488703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).