methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

C15H23N3O6S — CID 120703751

IUPACmethyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCNCC(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1
InChIInChI=1S/C15H23N3O6S/c1-10-13(15(20)23-4)14(11(2)24-10)25(21,22)18-7-5-17(6-8-18)12(19)9-16-3/h16H,5-9H2,1-4H3
InChIKeyQWAJZVJPHRPCOD-UHFFFAOYSA-N
MW373.43 g/mol
LogP-0.26
Rot. Bonds5

About methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (PubChem CID 120703751) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
PubChem CID120703751
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Namemethyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCNCC(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1
InChIInChI=1S/C15H23N3O6S/c1-10-13(15(20)23-4)14(11(2)24-10)25(21,22)18-7-5-17(6-8-18)12(19)9-16-3/h16H,5-9H2,1-4H3
InChIKeyQWAJZVJPHRPCOD-UHFFFAOYSA-N
XLogP-0.26
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
methyl 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961398
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55691901
methyl 2,5-dimethyl-4-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076403
methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691812
methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076397
methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076361
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
CID 119227712
methyl 2,5-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]sulfonylfuran-3-carboxylate
CID 104975083
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 120876944

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (CID 120703751) is methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is CNCC(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1.
What is the InChIKey of methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The InChIKey is QWAJZVJPHRPCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-10-13(15(20)23-4)14(11(2)24-10)25(21,22)18-7-5-17(6-8-18)12(19)9-16-3/h16H,5-9H2,1-4H3.
What are the key properties of methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is sourced from PubChem (CID 120703751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).