ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

C21H28N4O5S — CID 53007373

IUPACethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C21H28N4O5S/c1-4-30-21(27)18-14(2)24-15(3)19(18)31(28,29)25-10-7-17(8-11-25)20(26)23-13-16-6-5-9-22-12-16/h5-6,9,12,17,24H,4,7-8,10-11,13H2,1-3H3,(H,23,26)
InChIKeyWEWVXMUSOHXEJN-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.92
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 53007373) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
PubChem CID53007373
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C21H28N4O5S/c1-4-30-21(27)18-14(2)24-15(3)19(18)31(28,29)25-10-7-17(8-11-25)20(26)23-13-16-6-5-9-22-12-16/h5-6,9,12,17,24H,4,7-8,10-11,13H2,1-3H3,(H,23,26)
InChIKeyWEWVXMUSOHXEJN-UHFFFAOYSA-N
XLogP1.92
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938268
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365405
ethyl 2,5-dimethyl-4-(pyridin-3-ylmethylsulfamoyl)-1H-pyrrole-3-carboxylate
CID 20923289
ethyl 2,5-dimethyl-4-[4-(2-thiophen-2-ylethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938294
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938243
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261
ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3245670
ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53094671
1-butylsulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 6472190

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (CID 53007373) is ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The InChIKey is WEWVXMUSOHXEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-4-30-21(27)18-14(2)24-15(3)19(18)31(28,29)25-10-7-17(8-11-25)20(26)23-13-16-6-5-9-22-12-16/h5-6,9,12,17,24H,4,7-8,10-11,13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53007373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).