methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

C22H26N2O6S2 — CID 55667992

IUPACmethyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)c1
InChIInChI=1S/C22H26N2O6S2/c1-29-20(25)17-15-19(31-16-17)32(27,28)24-11-9-23(10-12-24)21(26)22(7-13-30-14-8-22)18-5-3-2-4-6-18/h2-6,15-16H,7-14H2,1H3
InChIKeyDVQHIYLPVHRKRA-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.12
Rot. Bonds5

About methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 55667992) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID55667992
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Namemethyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)c1
InChIInChI=1S/C22H26N2O6S2/c1-29-20(25)17-15-19(31-16-17)32(27,28)24-11-9-23(10-12-24)21(26)22(7-13-30-14-8-22)18-5-3-2-4-6-18/h2-6,15-16H,7-14H2,1H3
InChIKeyDVQHIYLPVHRKRA-UHFFFAOYSA-N
XLogP2.12
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268
methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55430428
methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55607493
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 26203857
methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55430479
methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55772291
methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 46542126
[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-morpholin-4-ylmethanone
CID 50777841
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 60582683
methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 86897389
[4-(2,4-dimethylphenyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 53369928
morpholin-4-yl-(5-piperidin-1-ylsulfonylthiophen-3-yl)methanone
CID 50777436

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (CID 55667992) is methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)c1.
What is the InChIKey of methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is DVQHIYLPVHRKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-29-20(25)17-15-19(31-16-17)32(27,28)24-11-9-23(10-12-24)21(26)22(7-13-30-14-8-22)18-5-3-2-4-6-18/h2-6,15-16H,7-14H2,1H3.
What are the key properties of methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 55667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).