methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate

C21H26N2O5S2 — CID 55772291

IUPACmethyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CCCc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H26N2O5S2/c1-16-6-8-17(9-7-16)4-3-5-19(24)22-10-12-23(13-11-22)30(26,27)20-14-18(15-29-20)21(25)28-2/h6-9,14-15H,3-5,10-13H2,1-2H3
InChIKeyZLQPOVBWHHTEIY-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.70
Rot. Bonds7

About methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate

methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 55772291) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID55772291
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namemethyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CCCc3ccc(C)cc3)CC2)c1
InChIInChI=1S/C21H26N2O5S2/c1-16-6-8-17(9-7-16)4-3-5-19(24)22-10-12-23(13-11-22)30(26,27)20-14-18(15-29-20)21(25)28-2/h6-9,14-15H,3-5,10-13H2,1-2H3
InChIKeyZLQPOVBWHHTEIY-UHFFFAOYSA-N
XLogP2.70
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
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3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
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N-[(4-methylphenyl)methyl]-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate (CID 55772291) is methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CCCc3ccc(C)cc3)CC2)c1.
What is the InChIKey of methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is ZLQPOVBWHHTEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-16-6-8-17(9-7-16)4-3-5-19(24)22-10-12-23(13-11-22)30(26,27)20-14-18(15-29-20)21(25)28-2/h6-9,14-15H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 55772291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).